(2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one

C15H24O2 — CID 16655281

IUPAC(2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one
SMILESC=C(C)[C@H]1CC[C@H](C)[C@H](CCC(C)=O)C(=O)C1
InChIInChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h11,13-14H,1,5-9H2,2-4H3/t11-,13-,14-/m0/s1
InChIKeyCGLWYEZJKQTMLC-UBHSHLNASA-N
MW236.35 g/mol
LogP3.55
Rot. Bonds4

About (2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one

(2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one (PubChem CID 16655281) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one.

Molecular Properties

Compound Name(2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one
PubChem CID16655281
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one
SMILESC=C(C)[C@H]1CC[C@H](C)[C@H](CCC(C)=O)C(=O)C1
InChIInChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h11,13-14H,1,5-9H2,2-4H3/t11-,13-,14-/m0/s1
InChIKeyCGLWYEZJKQTMLC-UBHSHLNASA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.55
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

(5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 11052860
6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one
CID 73194671
[(1S)-2-methyl-6-oxo-5-(3-oxobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 70624214
CID 102111627
CID 102111627
2-(3-oxobutyl)cyclopentane-1,3-dione
CID 56723776
(2R,6R,10R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione
CID 23428264
4-[(1R,2S)-2-methylcyclopropyl]butan-2-one
CID 45085231
4-methyl-2-(3-oxobutyl)cyclohexan-1-one
CID 15048102
3-methylidene-2-(3-oxobutyl)cyclohexan-1-one
CID 88972405
4-(4-acetylcyclohexyl)butan-2-one
CID 58356027
(5S)-5-(3-oxobutyl)pyrrolidin-2-one
CID 174305223
methane;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trans-(2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 160936177

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one?
The IUPAC name of (2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one (CID 16655281) is (2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one.
What is the SMILES notation for (2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one?
The canonical SMILES for (2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one is C=C(C)[C@H]1CC[C@H](C)[C@H](CCC(C)=O)C(=O)C1.
What is the InChIKey of (2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one?
The InChIKey is CGLWYEZJKQTMLC-UBHSHLNASA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h11,13-14H,1,5-9H2,2-4H3/t11-,13-,14-/m0/s1.
What are the key properties of (2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one?
(2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one is sourced from PubChem (CID 16655281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).