3,4-bis(octadec-9-enoxy)benzoic acid

C43H74O4 — CID 67144048

IUPAC3,4-bis(octadec-9-enoxy)benzoic acid
SMILESCCCCCCCCC=CCCCCCCCCOc1ccc(C(=O)O)cc1OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C43H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-46-41-36-35-40(43(44)45)39-42(41)47-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36,39H,3-16,21-34,37-38H2,1-2H3,(H,44,45)
InChIKeyIPWLBEHHSJJJRH-UHFFFAOYSA-N
MW655.06 g/mol
LogP14.22
Rot. Bonds35

About 3,4-bis(octadec-9-enoxy)benzoic acid

3,4-bis(octadec-9-enoxy)benzoic acid (PubChem CID 67144048) has the molecular formula C43H74O4 and a molecular weight of 655.06 g/mol. Its IUPAC name is 3,4-bis(octadec-9-enoxy)benzoic acid.

Molecular Properties

Compound Name3,4-bis(octadec-9-enoxy)benzoic acid
PubChem CID67144048
Molecular FormulaC43H74O4
Molecular Weight655.06 g/mol
Exact Mass654.56
IUPAC Name3,4-bis(octadec-9-enoxy)benzoic acid
SMILESCCCCCCCCC=CCCCCCCCCOc1ccc(C(=O)O)cc1OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C43H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-46-41-36-35-40(43(44)45)39-42(41)47-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36,39H,3-16,21-34,37-38H2,1-2H3,(H,44,45)
InChIKeyIPWLBEHHSJJJRH-UHFFFAOYSA-N
XLogP14.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 514.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-di(tridecoxy)benzoic acid
CID 66940296
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid
CID 132583239
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-octadecoxyterephthalic acid
CID 142668937
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
2-pentoxyterephthalic acid
CID 86182031
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(octadec-9-enoxy)benzoic acid?
The IUPAC name of 3,4-bis(octadec-9-enoxy)benzoic acid (CID 67144048) is 3,4-bis(octadec-9-enoxy)benzoic acid.
What is the SMILES notation for 3,4-bis(octadec-9-enoxy)benzoic acid?
The canonical SMILES for 3,4-bis(octadec-9-enoxy)benzoic acid is CCCCCCCCC=CCCCCCCCCOc1ccc(C(=O)O)cc1OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 3,4-bis(octadec-9-enoxy)benzoic acid?
The InChIKey is IPWLBEHHSJJJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-46-41-36-35-40(43(44)45)39-42(41)47-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36,39H,3-16,21-34,37-38H2,1-2H3,(H,44,45).
What are the key properties of 3,4-bis(octadec-9-enoxy)benzoic acid?
3,4-bis(octadec-9-enoxy)benzoic acid has a molecular weight of 655.06 g/mol, XLogP of 14.22, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(octadec-9-enoxy)benzoic acid is sourced from PubChem (CID 67144048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).