6-dodecyloxepan-2-one

C18H34O2 — CID 141057550

IUPAC6-dodecyloxepan-2-one
SMILESCCCCCCCCCCCCC1CCCC(=O)OC1
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(19)20-16-17/h17H,2-16H2,1H3
InChIKeyQOGLZPFHVHHSQN-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.64
Rot. Bonds11

About 6-dodecyloxepan-2-one

6-dodecyloxepan-2-one (PubChem CID 141057550) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 6-dodecyloxepan-2-one.

Molecular Properties

Compound Name6-dodecyloxepan-2-one
PubChem CID141057550
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name6-dodecyloxepan-2-one
SMILESCCCCCCCCCCCCC1CCCC(=O)OC1
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(19)20-16-17/h17H,2-16H2,1H3
InChIKeyQOGLZPFHVHHSQN-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-dodecyloxepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tridecyloxan-2-one
CID 171636062
4-pentadecyloxepan-2-one
CID 132822140
(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-octylcyclohexan-1-one
CID 11830718
5-[2-(4-octylphenyl)ethyl]oxan-2-one
CID 145410831
6-icosyloxan-2-one
CID 100966702
6-decylcyclododecan-1-one
CID 21490531
3-octyloxane
CID 69236112
5-[4-[3-[4-(6-oxooxan-3-yl)butoxy]propoxy]butyl]oxan-2-one
CID 22737213
4-decylcyclohexan-1-one
CID 13479948
tetradecylcyclododecane
CID 169026037
tetradecylcycloundecane
CID 169026040

Frequently Asked Questions

What is the IUPAC name of 6-dodecyloxepan-2-one?
The IUPAC name of 6-dodecyloxepan-2-one (CID 141057550) is 6-dodecyloxepan-2-one.
What is the SMILES notation for 6-dodecyloxepan-2-one?
The canonical SMILES for 6-dodecyloxepan-2-one is CCCCCCCCCCCCC1CCCC(=O)OC1.
What is the InChIKey of 6-dodecyloxepan-2-one?
The InChIKey is QOGLZPFHVHHSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(19)20-16-17/h17H,2-16H2,1H3.
What are the key properties of 6-dodecyloxepan-2-one?
6-dodecyloxepan-2-one has a molecular weight of 282.47 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecyloxepan-2-one is sourced from PubChem (CID 141057550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).