2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid

C65H120O7 — CID 135351105

IUPAC2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(CC(CC(=O)O)C(=O)O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H120O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-70-61-56-59(55-60(65(68)69)58-63(66)67)57-62(71-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)64(61)72-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h56-57,60H,4-55,58H2,1-3H3,(H,66,67)(H,68,69)
InChIKeyYUUOHSDDLSTUQN-UHFFFAOYSA-N
MW1013.67 g/mol
LogP21.33
Rot. Bonds59

About 2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid

2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid (PubChem CID 135351105) has the molecular formula C65H120O7 and a molecular weight of 1013.67 g/mol. Its IUPAC name is 2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid.

Molecular Properties

Compound Name2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid
PubChem CID135351105
Molecular FormulaC65H120O7
Molecular Weight1013.67 g/mol
Exact Mass1012.90
IUPAC Name2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(CC(CC(=O)O)C(=O)O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H120O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-70-61-56-59(55-60(65(68)69)58-63(66)67)57-62(71-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)64(61)72-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h56-57,60H,4-55,58H2,1-3H3,(H,66,67)(H,68,69)
InChIKeyYUUOHSDDLSTUQN-UHFFFAOYSA-N
XLogP21.33
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds59
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.67
LogP ≤ 521.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(triethylazanium);2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioate
CID 135351104
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
2-(4-hexoxy-3,5-dimethoxyphenyl)acetic acid
CID 143268084
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
(Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one
CID 102420334
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid?
The IUPAC name of 2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid (CID 135351105) is 2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid.
What is the SMILES notation for 2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid?
The canonical SMILES for 2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid is CCCCCCCCCCCCCCCCCCOc1cc(CC(CC(=O)O)C(=O)O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid?
The InChIKey is YUUOHSDDLSTUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H120O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-70-61-56-59(55-60(65(68)69)58-63(66)67)57-62(71-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)64(61)72-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h56-57,60H,4-55,58H2,1-3H3,(H,66,67)(H,68,69).
What are the key properties of 2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid?
2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid has a molecular weight of 1013.67 g/mol, XLogP of 21.33, 59 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid is sourced from PubChem (CID 135351105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).