trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one

C15H22O — CID 22294567

IUPACtrans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]1C(=C)C
InChIInChI=1S/C15H22O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3/t13-,15+/m0/s1
InChIKeyHSDARKIISPRNIO-DZGCQCFKSA-N
MW218.34 g/mol
LogP4.07
Rot. Bonds2

About trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one

trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 22294567) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one
PubChem CID22294567
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Nametrans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]1C(=C)C
InChIInChI=1S/C15H22O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3/t13-,15+/m0/s1
InChIKeyHSDARKIISPRNIO-DZGCQCFKSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.07
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 trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-ethenyl-2-hydroxy-5-methyl-2-propan-2-yl-6-prop-1-en-2-ylcyclohexan-1-one
CID 162987528
(6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
CID 5316218
2-hydroxy-2-methyl-5-propan-2-ylidenecyclopentan-1-one
CID 91374834
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal
CID 15143900
(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one
CID 53309863
(3S,3aR,4S,6S,7S,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 131883150
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756
(2R)-2-ethenyl-2-methyl-3-methylideneoxolane
CID 163379901
(1S,2R,4R)-1,2-bis(ethenyl)-1-methyl-4-prop-1-en-2-ylcyclohexane
CID 132988527
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid
CID 130847340
(3aR,5R,6R,7aS)-6-ethenyl-6-methyl-3-methylidene-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 163100038

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one (CID 22294567) is trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one is C=C[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]1C(=C)C.
What is the InChIKey of trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is HSDARKIISPRNIO-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H22O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3/t13-,15+/m0/s1.
What are the key properties of trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one?
trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 218.34 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 22294567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).