4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate

C19H24O2 — CID 139797076

IUPAC4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
SMILESCC(=O)OC1CC2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C19H24O2/c1-8(20)21-15-6-11-5-12(15)19-14-7-13(18(11)19)16-9-2-3-10(4-9)17(14)16/h2-3,9-19H,4-7H2,1H3
InChIKeyGQCMJMDWNXTGES-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.28
Rot. Bonds1

About 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate

4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate (PubChem CID 139797076) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate.

Molecular Properties

Compound Name4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
PubChem CID139797076
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
SMILESCC(=O)OC1CC2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C19H24O2/c1-8(20)21-15-6-11-5-12(15)19-14-7-13(18(11)19)16-9-2-3-10(4-9)17(14)16/h2-3,9-19H,4-7H2,1H3
InChIKeyGQCMJMDWNXTGES-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate?
The IUPAC name of 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate (CID 139797076) is 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate.
What is the SMILES notation for 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate?
The canonical SMILES for 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate is CC(=O)OC1CC2CC1C1C3CC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate?
The InChIKey is GQCMJMDWNXTGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-8(20)21-15-6-11-5-12(15)19-14-7-13(18(11)19)16-9-2-3-10(4-9)17(14)16/h2-3,9-19H,4-7H2,1H3.
What are the key properties of 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate?
4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate has a molecular weight of 284.40 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate is sourced from PubChem (CID 139797076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).