8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid

C18H32O4 — CID 54442081

IUPAC8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid
SMILESCCCCCCC1OC(CCCCCCCC(=O)O)CC1=O
InChIInChI=1S/C18H32O4/c1-2-3-4-9-12-17-16(19)14-15(22-17)11-8-6-5-7-10-13-18(20)21/h15,17H,2-14H2,1H3,(H,20,21)
InChIKeyWOVDFWDLDPWPHN-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.50
Rot. Bonds13

About 8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid

8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid (PubChem CID 54442081) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid.

Molecular Properties

Compound Name8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid
PubChem CID54442081
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid
SMILESCCCCCCC1OC(CCCCCCCC(=O)O)CC1=O
InChIInChI=1S/C18H32O4/c1-2-3-4-9-12-17-16(19)14-15(22-17)11-8-6-5-7-10-13-18(20)21/h15,17H,2-14H2,1H3,(H,20,21)
InChIKeyWOVDFWDLDPWPHN-UHFFFAOYSA-N
XLogP4.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 22038
CID 22038
CID 86677
CID 86677
CID 9951058
CID 9951058
CID 54489487
CID 54489487
CID 52921681
CID 52921681
CID 53656633
CID 53656633
CID 445571
CID 445571
CID 124680
CID 124680
CID 191143
CID 191143
CID 13573293
CID 13573293
CID 14284759
CID 14284759
CID 14681884
CID 14681884

Frequently Asked Questions

What is the IUPAC name of 8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid?
The IUPAC name of 8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid (CID 54442081) is 8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid.
What is the SMILES notation for 8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid?
The canonical SMILES for 8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid is CCCCCCC1OC(CCCCCCCC(=O)O)CC1=O.
What is the InChIKey of 8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid?
The InChIKey is WOVDFWDLDPWPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-9-12-17-16(19)14-15(22-17)11-8-6-5-7-10-13-18(20)21/h15,17H,2-14H2,1H3,(H,20,21).
What are the key properties of 8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid?
8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.50, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-hexyl-4-oxooxolan-2-yl)octanoic acid is sourced from PubChem (CID 54442081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).