(5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione

C16H24O2 — CID 102087938

IUPAC(5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione
SMILESC=CC[C@]1(C2CCCCC2)CCC(=O)CCC1=O
InChIInChI=1S/C16H24O2/c1-2-11-16(13-6-4-3-5-7-13)12-10-14(17)8-9-15(16)18/h2,13H,1,3-12H2/t16-/m1/s1
InChIKeyVSAZJZXMPNNHNR-MRXNPFEDSA-N
MW248.37 g/mol
LogP3.84
Rot. Bonds3

About (5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione

(5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione (PubChem CID 102087938) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione.

Molecular Properties

Compound Name(5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione
PubChem CID102087938
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione
SMILESC=CC[C@]1(C2CCCCC2)CCC(=O)CCC1=O
InChIInChI=1S/C16H24O2/c1-2-11-16(13-6-4-3-5-7-13)12-10-14(17)8-9-15(16)18/h2,13H,1,3-12H2/t16-/m1/s1
InChIKeyVSAZJZXMPNNHNR-MRXNPFEDSA-N
XLogP3.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.84
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

2-fluoro-2-prop-2-enylcyclododecan-1-one
CID 14342872
3-cyclohexyl-3-methylcyclopentan-1-one
CID 116538592
(3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11008821
(4aR,8aS)-8a-propyl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 102589366
(7R)-1-methyl-7-prop-2-enylazepan-2-one
CID 59072764
2-methylidene-1-prop-2-enylcycloheptan-1-ol
CID 580411
3-methyl-3-prop-2-enylcyclopentan-1-one
CID 10034694
(1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 14933503
1-[[(1S)-2-oxo-1-prop-2-enylcyclohexyl]methyl]piperidine-2,6-dione
CID 162418723
cyclohexyl-(1-prop-2-enylcyclohexyl)methanone
CID 174667942
(3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
CID 102589367
cyclohexanecarbaldehyde;1-prop-2-enylcyclohexane-1-carbaldehyde
CID 158217292

Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione?
The IUPAC name of (5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione (CID 102087938) is (5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione.
What is the SMILES notation for (5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione?
The canonical SMILES for (5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione is C=CC[C@]1(C2CCCCC2)CCC(=O)CCC1=O.
What is the InChIKey of (5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione?
The InChIKey is VSAZJZXMPNNHNR-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H24O2/c1-2-11-16(13-6-4-3-5-7-13)12-10-14(17)8-9-15(16)18/h2,13H,1,3-12H2/t16-/m1/s1.
What are the key properties of (5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione?
(5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione has a molecular weight of 248.37 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-cyclohexyl-5-prop-2-enylcycloheptane-1,4-dione is sourced from PubChem (CID 102087938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).