(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one

C21H38O2 — CID 45029054

IUPAC(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCCCCCCCCCCCCC1CCC/C=C\CCC(=O)O1
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-11-14-17-20-18-15-12-10-13-16-19-21(22)23-20/h10,13,20H,2-9,11-12,14-19H2,1H3/b13-10-
InChIKeyOTRPEJFCBJDQMD-RAXLEYEMSA-N
MW322.53 g/mol
LogP6.73
Rot. Bonds11

About (6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one

(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 45029054) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
PubChem CID45029054
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCCCCCCCCCCCCC1CCC/C=C\CCC(=O)O1
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-11-14-17-20-18-15-12-10-13-16-19-21(22)23-20/h10,13,20H,2-9,11-12,14-19H2,1H3/b13-10-
InChIKeyOTRPEJFCBJDQMD-RAXLEYEMSA-N
XLogP6.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.73
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The IUPAC name of (6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 45029054) is (6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one is CCCCCCCCCCCCC1CCC/C=C\CCC(=O)O1.
What is the InChIKey of (6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The InChIKey is OTRPEJFCBJDQMD-RAXLEYEMSA-N. The full InChI is InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-11-14-17-20-18-15-12-10-13-16-19-21(22)23-20/h10,13,20H,2-9,11-12,14-19H2,1H3/b13-10-.
What are the key properties of (6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one has a molecular weight of 322.53 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 45029054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).