(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid

C124H214O10 — CID 102032929

IUPAC(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
SMILESCCCCCCCCCCCCCCCCOc1cc(/C=C/c2cc(OCCCCCCCCCCCCCCCC)c(/C=C/c3cc(OCCCCCCCCCCCCCCCC)c(/C=C/C(=O)O)cc3OCCCCCCCCCCCCCCCC)cc2OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1/C=C/C(=O)O
InChIInChI=1S/C124H214O10/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-99-129-117-105-112(92-94-114-108-122(134-104-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)116(96-98-124(127)128)110-120(114)132-102-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)118(130-100-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)106-111(117)91-93-113-107-121(133-103-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)115(95-97-123(125)126)109-119(113)131-101-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3/h91-98,105-110H,7-90,99-104H2,1-6H3,(H,125,126)(H,127,128)/b93-91+,94-92+,97-95+,98-96+
InChIKeyBMOAKFCHELFPLX-FMBNULDASA-N
MW1865.07 g/mol
LogP41.38
Rot. Bonds104

About (E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid (PubChem CID 102032929) has the molecular formula C124H214O10 and a molecular weight of 1865.07 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
PubChem CID102032929
Molecular FormulaC124H214O10
Molecular Weight1865.07 g/mol
Exact Mass1863.62
IUPAC Name(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
SMILESCCCCCCCCCCCCCCCCOc1cc(/C=C/c2cc(OCCCCCCCCCCCCCCCC)c(/C=C/c3cc(OCCCCCCCCCCCCCCCC)c(/C=C/C(=O)O)cc3OCCCCCCCCCCCCCCCC)cc2OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1/C=C/C(=O)O
InChIInChI=1S/C124H214O10/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-99-129-117-105-112(92-94-114-108-122(134-104-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)116(96-98-124(127)128)110-120(114)132-102-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)118(130-100-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)106-111(117)91-93-113-107-121(133-103-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)115(95-97-123(125)126)109-119(113)131-101-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3/h91-98,105-110H,7-90,99-104H2,1-6H3,(H,125,126)(H,127,128)/b93-91+,94-92+,97-95+,98-96+
InChIKeyBMOAKFCHELFPLX-FMBNULDASA-N
XLogP41.38
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds104
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001865.07
LogP ≤ 541.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 22024909
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene
CID 101045476
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 121432751
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
1-[2-[4-[2-[4-[2-[2,5-dihexadecoxy-4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,3,4,5,6-pentafluorobenzene
CID 177389517

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid (CID 102032929) is (E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid is CCCCCCCCCCCCCCCCOc1cc(/C=C/c2cc(OCCCCCCCCCCCCCCCC)c(/C=C/c3cc(OCCCCCCCCCCCCCCCC)c(/C=C/C(=O)O)cc3OCCCCCCCCCCCCCCCC)cc2OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid?
The InChIKey is BMOAKFCHELFPLX-FMBNULDASA-N. The full InChI is InChI=1S/C124H214O10/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-99-129-117-105-112(92-94-114-108-122(134-104-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)116(96-98-124(127)128)110-120(114)132-102-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)118(130-100-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)106-111(117)91-93-113-107-121(133-103-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)115(95-97-123(125)126)109-119(113)131-101-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3/h91-98,105-110H,7-90,99-104H2,1-6H3,(H,125,126)(H,127,128)/b93-91+,94-92+,97-95+,98-96+.
What are the key properties of (E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid has a molecular weight of 1865.07 g/mol, XLogP of 41.38, 104 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 102032929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).