4-pentadecyloxepan-2-one

C21H40O2 — CID 132822140

IUPAC4-pentadecyloxepan-2-one
SMILESCCCCCCCCCCCCCCCC1CCCOC(=O)C1
InChIInChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-23-21(22)19-20/h20H,2-19H2,1H3
InChIKeyKWQARTGGOVWPRD-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.81
Rot. Bonds14

About 4-pentadecyloxepan-2-one

4-pentadecyloxepan-2-one (PubChem CID 132822140) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 4-pentadecyloxepan-2-one.

Molecular Properties

Compound Name4-pentadecyloxepan-2-one
PubChem CID132822140
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name4-pentadecyloxepan-2-one
SMILESCCCCCCCCCCCCCCCC1CCCOC(=O)C1
InChIInChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-23-21(22)19-20/h20H,2-19H2,1H3
InChIKeyKWQARTGGOVWPRD-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
CID 166667941
4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
CID 166667950
(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-octylcyclohexan-1-one
CID 11830718
6-dodecyloxepan-2-one
CID 141057550
3-octyloxane
CID 69236112
5-tridecyloxan-2-one
CID 171636062
4-undecylcyclopentane-1,2-dione
CID 54303237
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
tetradecylcyclododecane
CID 169026037
octylcyclotetradecane
CID 175261841

Frequently Asked Questions

What is the IUPAC name of 4-pentadecyloxepan-2-one?
The IUPAC name of 4-pentadecyloxepan-2-one (CID 132822140) is 4-pentadecyloxepan-2-one.
What is the SMILES notation for 4-pentadecyloxepan-2-one?
The canonical SMILES for 4-pentadecyloxepan-2-one is CCCCCCCCCCCCCCCC1CCCOC(=O)C1.
What is the InChIKey of 4-pentadecyloxepan-2-one?
The InChIKey is KWQARTGGOVWPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-23-21(22)19-20/h20H,2-19H2,1H3.
What are the key properties of 4-pentadecyloxepan-2-one?
4-pentadecyloxepan-2-one has a molecular weight of 324.55 g/mol, XLogP of 6.81, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentadecyloxepan-2-one is sourced from PubChem (CID 132822140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).