1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid

C44H78O4 — CID 67572067

IUPAC1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid
SMILESCCCCCCCCC=CCCCCCCCCC1(C(=O)O)C=CCCC1(CCCCCCCCC=CCCCCCCCC)C(=O)O
InChIInChI=1S/C44H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43(41(45)46)39-35-36-40-44(43,42(47)48)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35,39H,3-16,21-34,36-38,40H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyXVAQVXAVLWTYGG-UHFFFAOYSA-N
MW671.10 g/mol
LogP14.33
Rot. Bonds34

About 1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid

1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid (PubChem CID 67572067) has the molecular formula C44H78O4 and a molecular weight of 671.10 g/mol. Its IUPAC name is 1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid
PubChem CID67572067
Molecular FormulaC44H78O4
Molecular Weight671.10 g/mol
Exact Mass670.59
IUPAC Name1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid
SMILESCCCCCCCCC=CCCCCCCCCC1(C(=O)O)C=CCCC1(CCCCCCCCC=CCCCCCCCC)C(=O)O
InChIInChI=1S/C44H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43(41(45)46)39-35-36-40-44(43,42(47)48)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35,39H,3-16,21-34,36-38,40H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyXVAQVXAVLWTYGG-UHFFFAOYSA-N
XLogP14.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.10
LogP ≤ 514.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid
CID 69411917
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
carbonic acid;(Z)-octadec-9-ene
CID 87599003
1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid
CID 159161773
acetic acid;(E)-tetradec-7-ene
CID 174697247
acetic acid;(Z)-dec-3-ene
CID 174912778
1-[15-(1-acetylcyclopentyl)pentadec-8-enyl]cyclopentane-1-carboxylic acid
CID 159686887
1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid
CID 54131108
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid
CID 150287390

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid?
The IUPAC name of 1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid (CID 67572067) is 1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid?
The canonical SMILES for 1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid is CCCCCCCCC=CCCCCCCCCC1(C(=O)O)C=CCCC1(CCCCCCCCC=CCCCCCCCC)C(=O)O.
What is the InChIKey of 1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid?
The InChIKey is XVAQVXAVLWTYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43(41(45)46)39-35-36-40-44(43,42(47)48)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35,39H,3-16,21-34,36-38,40H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid?
1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid has a molecular weight of 671.10 g/mol, XLogP of 14.33, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 67572067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).