(7S)-7-methyl-7-prop-2-enyloxepan-2-one

C10H16O2 — CID 101361407

IUPAC(7S)-7-methyl-7-prop-2-enyloxepan-2-one
SMILESC=CC[C@]1(C)CCCCC(=O)O1
InChIInChI=1S/C10H16O2/c1-3-7-10(2)8-5-4-6-9(11)12-10/h3H,1,4-8H2,2H3/t10-/m1/s1
InChIKeyNOKYJYOHBZTYHA-SNVBAGLBSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds2

About (7S)-7-methyl-7-prop-2-enyloxepan-2-one

(7S)-7-methyl-7-prop-2-enyloxepan-2-one (PubChem CID 101361407) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (7S)-7-methyl-7-prop-2-enyloxepan-2-one.

Molecular Properties

Compound Name(7S)-7-methyl-7-prop-2-enyloxepan-2-one
PubChem CID101361407
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(7S)-7-methyl-7-prop-2-enyloxepan-2-one
SMILESC=CC[C@]1(C)CCCCC(=O)O1
InChIInChI=1S/C10H16O2/c1-3-7-10(2)8-5-4-6-9(11)12-10/h3H,1,4-8H2,2H3/t10-/m1/s1
InChIKeyNOKYJYOHBZTYHA-SNVBAGLBSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl undec-10-enoate
CID 545318
Tert-butyl dec-9-enoate
CID 88933025
Tert-butyl 2-(3-fluoro-3-methylbutyl)oct-7-enoate
CID 176971046
9-Decenoic acid, 2,4-dimethyl-, methyl ester, (2S,4R)-(+)-
CID 560343
9-Decenoic acid, 2,4-dimethyl-, methyl ester, (R,R)-(-)-
CID 22214889
Methyl 2-ethenyldodecanoate
CID 12739559
Ethyl 3-ethenylundecanoate
CID 13683590
Tert-butyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 24178681
methyl (2R)-2-ethenyldecanoate
CID 134850993
Tert-butyl 2-ethenyloctanoate
CID 134890029
(9z,12r)-12-Hexyloctadec-9-en-12-olide
CID 154700816
(3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one
CID 11127545

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-7-prop-2-enyloxepan-2-one?
The IUPAC name of (7S)-7-methyl-7-prop-2-enyloxepan-2-one (CID 101361407) is (7S)-7-methyl-7-prop-2-enyloxepan-2-one.
What is the SMILES notation for (7S)-7-methyl-7-prop-2-enyloxepan-2-one?
The canonical SMILES for (7S)-7-methyl-7-prop-2-enyloxepan-2-one is C=CC[C@]1(C)CCCCC(=O)O1.
What is the InChIKey of (7S)-7-methyl-7-prop-2-enyloxepan-2-one?
The InChIKey is NOKYJYOHBZTYHA-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-7-10(2)8-5-4-6-9(11)12-10/h3H,1,4-8H2,2H3/t10-/m1/s1.
What are the key properties of (7S)-7-methyl-7-prop-2-enyloxepan-2-one?
(7S)-7-methyl-7-prop-2-enyloxepan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-7-prop-2-enyloxepan-2-one is sourced from PubChem (CID 101361407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).