(5S)-5-butyloxepan-2-one

C10H18O2 — CID 100982091

IUPAC(5S)-5-butyloxepan-2-one
SMILESCCCC[C@@H]1CCOC(=O)CC1
InChIInChI=1S/C10H18O2/c1-2-3-4-9-5-6-10(11)12-8-7-9/h9H,2-8H2,1H3/t9-/m0/s1
InChIKeyHJNWXEDGNGWKGC-VIFPVBQESA-N
MW170.25 g/mol
LogP2.52
Rot. Bonds3

About (5S)-5-butyloxepan-2-one

(5S)-5-butyloxepan-2-one (PubChem CID 100982091) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (5S)-5-butyloxepan-2-one.

Molecular Properties

Compound Name(5S)-5-butyloxepan-2-one
PubChem CID100982091
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(5S)-5-butyloxepan-2-one
SMILESCCCC[C@@H]1CCOC(=O)CC1
InChIInChI=1S/C10H18O2/c1-2-3-4-9-5-6-10(11)12-8-7-9/h9H,2-8H2,1H3/t9-/m0/s1
InChIKeyHJNWXEDGNGWKGC-VIFPVBQESA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5-butyloxepan-2-one
CID 71354172
5-ethyloxepan-2-one
CID 11446392
5-tridecyloxan-2-one
CID 171636062
4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione
CID 166667744
4-decylcyclohexan-1-one
CID 13479948
4-pentadecyloxepan-2-one
CID 132822140
(5R)-5-butyloxolan-2-one
CID 7057971
6-dodecyloxepan-2-one
CID 141057550
4,11-dibutyl-25-[2-(dimethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
CID 166667941
4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one
CID 15006713
4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
CID 166667950
(5R)-5-methyloxepan-2-one
CID 11434959

Frequently Asked Questions

What is the IUPAC name of (5S)-5-butyloxepan-2-one?
The IUPAC name of (5S)-5-butyloxepan-2-one (CID 100982091) is (5S)-5-butyloxepan-2-one.
What is the SMILES notation for (5S)-5-butyloxepan-2-one?
The canonical SMILES for (5S)-5-butyloxepan-2-one is CCCC[C@@H]1CCOC(=O)CC1.
What is the InChIKey of (5S)-5-butyloxepan-2-one?
The InChIKey is HJNWXEDGNGWKGC-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18O2/c1-2-3-4-9-5-6-10(11)12-8-7-9/h9H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of (5S)-5-butyloxepan-2-one?
(5S)-5-butyloxepan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-butyloxepan-2-one is sourced from PubChem (CID 100982091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).