(2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one

C15H26O2 — CID 10243300

IUPAC(2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one
SMILESC=CC[C@H]1O[C@@H](CCCCCC)CCCC1=O
InChIInChI=1S/C15H26O2/c1-3-5-6-7-10-13-11-8-12-14(16)15(17-13)9-4-2/h4,13,15H,2-3,5-12H2,1H3/t13-,15+/m0/s1
InChIKeyPRVGANMHURZBTO-DZGCQCFKSA-N
MW238.37 g/mol
LogP4.04
Rot. Bonds7

About (2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one

(2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one (PubChem CID 10243300) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one.

Molecular Properties

Compound Name(2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one
PubChem CID10243300
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one
SMILESC=CC[C@H]1O[C@@H](CCCCCC)CCCC1=O
InChIInChI=1S/C15H26O2/c1-3-5-6-7-10-13-11-8-12-14(16)15(17-13)9-4-2/h4,13,15H,2-3,5-12H2,1H3/t13-,15+/m0/s1
InChIKeyPRVGANMHURZBTO-DZGCQCFKSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.04
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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Related Compounds

2-Prop-2-enyloxepan-3-one
CID 130030902
2-Prop-2-enyloxocan-3-one
CID 130030905
5-Pentyl-2-prop-2-enyloxolan-3-one
CID 135023370
8-Oxonon-1-en-4-yl 2-methoxypropanoate
CID 57754225
6-Methoxynon-8-en-2-one
CID 57754275
(2S,5S)-5-butyl-2-prop-2-enyloxolan-3-one
CID 144744568
1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione
CID 12648691
1-(2,3-Dihydrofuran-2-yl)nonan-1-one
CID 15587435
1-Methoxynon-8-en-2-one
CID 55269183
1-Methoxydec-9-en-2-one
CID 55269905
1-Propoxynon-8-en-2-one
CID 107008196
2-Ethoxydec-9-en-3-one
CID 107008239

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one?
The IUPAC name of (2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one (CID 10243300) is (2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one.
What is the SMILES notation for (2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one?
The canonical SMILES for (2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one is C=CC[C@H]1O[C@@H](CCCCCC)CCCC1=O.
What is the InChIKey of (2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one?
The InChIKey is PRVGANMHURZBTO-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H26O2/c1-3-5-6-7-10-13-11-8-12-14(16)15(17-13)9-4-2/h4,13,15H,2-3,5-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of (2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one?
(2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one has a molecular weight of 238.37 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one is sourced from PubChem (CID 10243300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).