(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

C91H160O6 — CID 177472984

IUPAC(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C91H160O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-77-94-88-75-71-84(81-90(88)96-79-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)69-73-86(92)83-87(93)74-70-85-72-76-89(95-78-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)91(82-85)97-80-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h69-76,81-83,92H,5-68,77-80H2,1-4H3/b73-69+,74-70+,86-83-
InChIKeyKNJMEBSUQROJOH-IHYFLXMJSA-N
MW1350.27 g/mol
LogP30.99
Rot. Bonds77

About (1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one (PubChem CID 177472984) has the molecular formula C91H160O6 and a molecular weight of 1350.27 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
PubChem CID177472984
Molecular FormulaC91H160O6
Molecular Weight1350.27 g/mol
Exact Mass1349.22
IUPAC Name(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C91H160O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-77-94-88-75-71-84(81-90(88)96-79-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)69-73-86(92)83-87(93)74-70-85-72-76-89(95-78-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)91(82-85)97-80-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h69-76,81-83,92H,5-68,77-80H2,1-4H3/b73-69+,74-70+,86-83-
InChIKeyKNJMEBSUQROJOH-IHYFLXMJSA-N
XLogP30.99
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds77
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001350.27
LogP ≤ 530.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(1E,4Z,6E)-7-(3,4-dimethoxyphenyl)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one
CID 53483993
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
CID 42624735
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534546
3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one (CID 177472984) is (1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one is CCCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The InChIKey is KNJMEBSUQROJOH-IHYFLXMJSA-N. The full InChI is InChI=1S/C91H160O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-77-94-88-75-71-84(81-90(88)96-79-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)69-73-86(92)83-87(93)74-70-85-72-76-89(95-78-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)91(82-85)97-80-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h69-76,81-83,92H,5-68,77-80H2,1-4H3/b73-69+,74-70+,86-83-.
What are the key properties of (1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one has a molecular weight of 1350.27 g/mol, XLogP of 30.99, 77 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one is sourced from PubChem (CID 177472984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).