2-oct-7-enylpentanedioic acid

C13H22O4 — CID 45359271

IUPAC2-oct-7-enylpentanedioic acid
SMILESC=CCCCCCCC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11(13(16)17)9-10-12(14)15/h2,11H,1,3-10H2,(H,14,15)(H,16,17)
InChIKeyVQHQSUSDPCTSEX-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.08
Rot. Bonds11

About 2-oct-7-enylpentanedioic acid

2-oct-7-enylpentanedioic acid (PubChem CID 45359271) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-oct-7-enylpentanedioic acid.

Molecular Properties

Compound Name2-oct-7-enylpentanedioic acid
PubChem CID45359271
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-oct-7-enylpentanedioic acid
SMILESC=CCCCCCCC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11(13(16)17)9-10-12(14)15/h2,11H,1,3-10H2,(H,14,15)(H,16,17)
InChIKeyVQHQSUSDPCTSEX-UHFFFAOYSA-N
XLogP3.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.08
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

sodium;2-hex-5-enylhexanedioic acid;hydride
CID 175176644
2-hex-5-enyloct-7-enoic acid;2-pent-4-enylhept-6-enoic acid
CID 87921197
2-pentyldec-9-enoic acid
CID 175975601
2-prop-2-enyldodec-11-enoic acid
CID 88827199
2-prop-2-enyldec-9-enoic acid
CID 90413259
4-hydroxydodec-11-enoic acid
CID 139805445
nonadec-18-enoic acid
CID 543857
tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
henicosane-1,11,21-tricarboxylic acid
CID 12632759
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
(2S)-2-amino-4-dec-9-enylpentanedioic acid
CID 18396854

Frequently Asked Questions

What is the IUPAC name of 2-oct-7-enylpentanedioic acid?
The IUPAC name of 2-oct-7-enylpentanedioic acid (CID 45359271) is 2-oct-7-enylpentanedioic acid.
What is the SMILES notation for 2-oct-7-enylpentanedioic acid?
The canonical SMILES for 2-oct-7-enylpentanedioic acid is C=CCCCCCCC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-oct-7-enylpentanedioic acid?
The InChIKey is VQHQSUSDPCTSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11(13(16)17)9-10-12(14)15/h2,11H,1,3-10H2,(H,14,15)(H,16,17).
What are the key properties of 2-oct-7-enylpentanedioic acid?
2-oct-7-enylpentanedioic acid has a molecular weight of 242.31 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oct-7-enylpentanedioic acid is sourced from PubChem (CID 45359271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).