(2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one

C11H18O2 — CID 12627275

IUPAC(2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CC[C@@H](C)/C(=C/O)C1=O
InChIInChI=1S/C11H18O2/c1-7(2)9-5-4-8(3)10(6-12)11(9)13/h6-9,12H,4-5H2,1-3H3/b10-6-/t8-,9?/m1/s1
InChIKeyYIQAYHQJSPWHMX-RFFQBLADSA-N
MW182.26 g/mol
LogP2.70
Rot. Bonds1

About (2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one

(2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 12627275) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID12627275
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CC[C@@H](C)/C(=C/O)C1=O
InChIInChI=1S/C11H18O2/c1-7(2)9-5-4-8(3)10(6-12)11(9)13/h6-9,12H,4-5H2,1-3H3/b10-6-/t8-,9?/m1/s1
InChIKeyYIQAYHQJSPWHMX-RFFQBLADSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trans-(3R,6S)-3-methyl-2-[2-[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]ethylidene]-6-propan-2-ylcyclohexan-1-one
CID 7159155
2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 72637375
trans-(3S,6R)-2-[(4-hydroxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 8831264
4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid
CID 8831304
trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 7065372
(6R)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 67524387
(2Z)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 6393932
cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 7064759
cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 7065373
4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate
CID 8831358
2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile
CID 8831356
2-propan-2-yl-5-propan-2-ylidenecyclopentan-1-one
CID 130027117

Frequently Asked Questions

What is the IUPAC name of (2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of (2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 12627275) is (2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for (2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for (2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one is CC(C)C1CC[C@@H](C)/C(=C/O)C1=O.
What is the InChIKey of (2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is YIQAYHQJSPWHMX-RFFQBLADSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)9-5-4-8(3)10(6-12)11(9)13/h6-9,12H,4-5H2,1-3H3/b10-6-/t8-,9?/m1/s1.
What are the key properties of (2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one?
(2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 12627275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).