(7R)-7-[(4S)-4-methylhexyl]oxepan-2-one

C13H24O2 — CID 10375901

IUPAC(7R)-7-[(4S)-4-methylhexyl]oxepan-2-one
SMILESCC[C@H](C)CCC[C@H]1CCCCC(=O)O1
InChIInChI=1S/C13H24O2/c1-3-11(2)7-6-9-12-8-4-5-10-13(14)15-12/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyFWCJVEHVQQNKBH-NWDGAFQWSA-N
MW212.33 g/mol
LogP3.69
Rot. Bonds5

About (7R)-7-[(4S)-4-methylhexyl]oxepan-2-one

(7R)-7-[(4S)-4-methylhexyl]oxepan-2-one (PubChem CID 10375901) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (7R)-7-[(4S)-4-methylhexyl]oxepan-2-one.

Molecular Properties

Compound Name(7R)-7-[(4S)-4-methylhexyl]oxepan-2-one
PubChem CID10375901
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(7R)-7-[(4S)-4-methylhexyl]oxepan-2-one
SMILESCC[C@H](C)CCC[C@H]1CCCCC(=O)O1
InChIInChI=1S/C13H24O2/c1-3-11(2)7-6-9-12-8-4-5-10-13(14)15-12/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyFWCJVEHVQQNKBH-NWDGAFQWSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

epsilon-DECALACTONE
CID 62583
epsilon-Dodecalactone
CID 61835
Propan-2-yl 2-ethylhexanoate
CID 106701
5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707
6-Hydroxy-3,7-dimethyloctanoic acid lactone
CID 62349
3-Methyl-gamma-decalactone
CID 106756
3-Heptyldihydro-5-methyl-2(3H)-furanone
CID 61990
Isopropyl Isostearate
CID 94625
2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-
CID 41285
Hexyldecyl Laurate
CID 118154
Octyldodecyl Stearoyl Stearate
CID 174782

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(4S)-4-methylhexyl]oxepan-2-one?
The IUPAC name of (7R)-7-[(4S)-4-methylhexyl]oxepan-2-one (CID 10375901) is (7R)-7-[(4S)-4-methylhexyl]oxepan-2-one.
What is the SMILES notation for (7R)-7-[(4S)-4-methylhexyl]oxepan-2-one?
The canonical SMILES for (7R)-7-[(4S)-4-methylhexyl]oxepan-2-one is CC[C@H](C)CCC[C@H]1CCCCC(=O)O1.
What is the InChIKey of (7R)-7-[(4S)-4-methylhexyl]oxepan-2-one?
The InChIKey is FWCJVEHVQQNKBH-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-11(2)7-6-9-12-8-4-5-10-13(14)15-12/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (7R)-7-[(4S)-4-methylhexyl]oxepan-2-one?
(7R)-7-[(4S)-4-methylhexyl]oxepan-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(4S)-4-methylhexyl]oxepan-2-one is sourced from PubChem (CID 10375901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).