(E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one

C15H24O — CID 67696985

IUPAC(E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one
SMILESCC(=O)/C(C)=C/C[C@H]1CCC=C(C)C1(C)C
InChIInChI=1S/C15H24O/c1-11(13(3)16)9-10-14-8-6-7-12(2)15(14,4)5/h7,9,14H,6,8,10H2,1-5H3/b11-9+/t14-/m1/s1
InChIKeyKPEQWBSIAJFXSR-CFRMROPGSA-N
MW220.36 g/mol
LogP4.29
Rot. Bonds3

About (E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one

(E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one (PubChem CID 67696985) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one
PubChem CID67696985
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one
SMILESCC(=O)/C(C)=C/C[C@H]1CCC=C(C)C1(C)C
InChIInChI=1S/C15H24O/c1-11(13(3)16)9-10-14-8-6-7-12(2)15(14,4)5/h7,9,14H,6,8,10H2,1-5H3/b11-9+/t14-/m1/s1
InChIKeyKPEQWBSIAJFXSR-CFRMROPGSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate
CID 54467735
(Z)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enal
CID 25004180
(E)-2-ethyl-4-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 87757907
2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 57290420
(E)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-en-3-ol
CID 6437265
[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
CID 101036086
1-(1,2,6-trimethylcyclohex-2-en-1-yl)ethanone
CID 70536981
(2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal
CID 87758998
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol
CID 77391294
(4R)-4-hydroxy-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pentan-2-one
CID 7057526
(4S)-1,5,5-trimethyl-4-(nitrosomethyl)cyclopentene
CID 163857064
(4S)-4-[(E)-3-(methoxymethyl)pent-2-enyl]-1,5,5-trimethylcyclopentene
CID 71052060

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one?
The IUPAC name of (E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one (CID 67696985) is (E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one?
The canonical SMILES for (E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one is CC(=O)/C(C)=C/C[C@H]1CCC=C(C)C1(C)C.
What is the InChIKey of (E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one?
The InChIKey is KPEQWBSIAJFXSR-CFRMROPGSA-N. The full InChI is InChI=1S/C15H24O/c1-11(13(3)16)9-10-14-8-6-7-12(2)15(14,4)5/h7,9,14H,6,8,10H2,1-5H3/b11-9+/t14-/m1/s1.
What are the key properties of (E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one?
(E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one has a molecular weight of 220.36 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one is sourced from PubChem (CID 67696985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).