3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid

C27H48O4 — CID 18182986

IUPAC3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-27(30)25-23-19-18-22(21-23)24(25)26(28)29/h22-25H,2-21H2,1H3,(H,28,29)
InChIKeyLWOVDHGNKPBMHF-UHFFFAOYSA-N
MW436.68 g/mol
LogP7.54
Rot. Bonds19

About 3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid

3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18182986) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is 3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18182986
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-27(30)25-23-19-18-22(21-23)24(25)26(28)29/h22-25H,2-21H2,1H3,(H,28,29)
InChIKeyLWOVDHGNKPBMHF-UHFFFAOYSA-N
XLogP7.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.54
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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Frequently Asked Questions

What is the IUPAC name of 3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 18182986) is 3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCOC(=O)C1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LWOVDHGNKPBMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-27(30)25-23-19-18-22(21-23)24(25)26(28)29/h22-25H,2-21H2,1H3,(H,28,29).
What are the key properties of 3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 436.68 g/mol, XLogP of 7.54, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18182986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).