(4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one

C12H18O — CID 131109256

IUPAC(4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@]1(C)C(=O)C=C[C@H]1C(C)C
InChIInChI=1S/C12H18O/c1-5-8-12(4)10(9(2)3)6-7-11(12)13/h5-7,9-10H,1,8H2,2-4H3/t10-,12-/m0/s1
InChIKeyVXPMAWXUXPXBCP-JQWIXIFHSA-N
MW178.27 g/mol
LogP2.98
Rot. Bonds3

About (4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one

(4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one (PubChem CID 131109256) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one
PubChem CID131109256
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@]1(C)C(=O)C=C[C@H]1C(C)C
InChIInChI=1S/C12H18O/c1-5-8-12(4)10(9(2)3)6-7-11(12)13/h5-7,9-10H,1,8H2,2-4H3/t10-,12-/m0/s1
InChIKeyVXPMAWXUXPXBCP-JQWIXIFHSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
CID 11171336
(5R,6S)-5-methyl-5-prop-2-enyltetracyclo[7.3.1.17,11.01,6]tetradec-2-en-4-one
CID 102318467
6-methyl-6-prop-2-enylcyclohex-2-en-1-one
CID 13024680
(1S,5S,6R,7R,9S,10R)-5,9-dimethyl-5-prop-2-enyltetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 101449650
(3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione
CID 14636621
(7S)-7-methyl-7-prop-2-enylcyclohept-2-en-1-one
CID 130643883
(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 12002656
(1S,4R,5R)-3-but-3-enyl-4-methyl-5-propan-2-yl-4-prop-2-enylcyclopent-2-en-1-ol
CID 11310877
(6S)-6-[(2S)-but-3-en-2-yl]-3-methyl-6-prop-2-enylcyclohex-2-en-1-one
CID 10655813
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one
CID 134924832
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one (CID 131109256) is (4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one is C=CC[C@]1(C)C(=O)C=C[C@H]1C(C)C.
What is the InChIKey of (4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is VXPMAWXUXPXBCP-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H18O/c1-5-8-12(4)10(9(2)3)6-7-11(12)13/h5-7,9-10H,1,8H2,2-4H3/t10-,12-/m0/s1.
What are the key properties of (4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one?
(4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 178.27 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 131109256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).