hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid

C18H22O2 — CID 54561614

IUPAChexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid
SMILESO=C(O)C1CC2CC1C1C3CC(C4C3=C3CCC4C3)C21
InChIInChI=1S/C18H22O2/c19-18(20)11-5-9-4-10(11)17-13-6-12(16(9)17)14-7-1-2-8(3-7)15(13)14/h7,9-14,16-17H,1-6H2,(H,19,20)
InChIKeyZQXZHAWJECZGIT-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.34
Rot. Bonds1

About hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid

hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid (PubChem CID 54561614) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid.

Molecular Properties

Compound Namehexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid
PubChem CID54561614
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Namehexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid
SMILESO=C(O)C1CC2CC1C1C3CC(C4C3=C3CCC4C3)C21
InChIInChI=1S/C18H22O2/c19-18(20)11-5-9-4-10(11)17-13-6-12(16(9)17)14-7-1-2-8(3-7)15(13)14/h7,9-14,16-17H,1-6H2,(H,19,20)
InChIKeyZQXZHAWJECZGIT-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid?
The IUPAC name of hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid (CID 54561614) is hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid.
What is the SMILES notation for hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid?
The canonical SMILES for hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid is O=C(O)C1CC2CC1C1C3CC(C4C3=C3CCC4C3)C21.
What is the InChIKey of hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid?
The InChIKey is ZQXZHAWJECZGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c19-18(20)11-5-9-4-10(11)17-13-6-12(16(9)17)14-7-1-2-8(3-7)15(13)14/h7,9-14,16-17H,1-6H2,(H,19,20).
What are the key properties of hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid?
hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-13-ene-4-carboxylic acid is sourced from PubChem (CID 54561614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).