(3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one

C13H22O2 — CID 11127545

IUPAC(3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one
SMILESC=CC[C@@H]1C(=O)O[C@H](C(C)C)CC[C@H]1C
InChIInChI=1S/C13H22O2/c1-5-6-11-10(4)7-8-12(9(2)3)15-13(11)14/h5,9-12H,1,6-8H2,2-4H3/t10-,11+,12+/m1/s1
InChIKeyAPSZEEWSDKQGFI-WOPDTQHZSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds3

About (3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one

(3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one (PubChem CID 11127545) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one.

Molecular Properties

Compound Name(3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one
PubChem CID11127545
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one
SMILESC=CC[C@@H]1C(=O)O[C@H](C(C)C)CC[C@H]1C
InChIInChI=1S/C13H22O2/c1-5-6-11-10(4)7-8-12(9(2)3)15-13(11)14/h5,9-12H,1,6-8H2,2-4H3/t10-,11+,12+/m1/s1
InChIKeyAPSZEEWSDKQGFI-WOPDTQHZSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.18
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

(4R,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443168
(4S,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443182
(3S,6S)-6-isopropenyl-3-methyloxepan-2-one
CID 443169
(3S,6R)-6-isopropenyl-3-methyloxepan-2-one
CID 443187
(3R,6S)-6-isopropenyl-3-methyloxepan-2-one
CID 25201860
4-Isopropenyl-7-methyloxepan-2-one
CID 4488496
6-Isopropenyl-3-methyloxepan-2-one
CID 4488497
(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794
5-(but-3-en-1-yl)-3-propyldihydrofuran-2(3H)-one
CID 139586521
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
(3S,4S)-3-non-8-enyl-4-propyl-oxetan-2-one
CID 86576803
ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate
CID 24881638

Frequently Asked Questions

What is the IUPAC name of (3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one?
The IUPAC name of (3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one (CID 11127545) is (3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one.
What is the SMILES notation for (3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one?
The canonical SMILES for (3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one is C=CC[C@@H]1C(=O)O[C@H](C(C)C)CC[C@H]1C.
What is the InChIKey of (3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one?
The InChIKey is APSZEEWSDKQGFI-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-6-11-10(4)7-8-12(9(2)3)15-13(11)14/h5,9-12H,1,6-8H2,2-4H3/t10-,11+,12+/m1/s1.
What are the key properties of (3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one?
(3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,7S)-4-methyl-7-propan-2-yl-3-prop-2-enyloxepan-2-one is sourced from PubChem (CID 11127545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).