4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid

C18H22O3 — CID 8831304

IUPAC4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid
SMILESCC(C)[C@H]1CC[C@H](C)C(=Cc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C18H22O3/c1-11(2)15-9-4-12(3)16(17(15)19)10-13-5-7-14(8-6-13)18(20)21/h5-8,10-12,15H,4,9H2,1-3H3,(H,20,21)/t12-,15+/m0/s1
InChIKeyLQDLSAUEAUBYTB-SWLSCSKDSA-N
MW286.37 g/mol
LogP4.04
Rot. Bonds3

About 4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid

4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid (PubChem CID 8831304) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid
PubChem CID8831304
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid
SMILESCC(C)[C@H]1CC[C@H](C)C(=Cc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C18H22O3/c1-11(2)15-9-4-12(3)16(17(15)19)10-13-5-7-14(8-6-13)18(20)21/h5-8,10-12,15H,4,9H2,1-3H3,(H,20,21)/t12-,15+/m0/s1
InChIKeyLQDLSAUEAUBYTB-SWLSCSKDSA-N
XLogP4.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(3S,6R)-2-[(4-hydroxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 8831264
(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-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 7065373
cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 7064759
(2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 12627275
4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate
CID 8831358
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
[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate
CID 59034791
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid
CID 21215071

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid (CID 8831304) is 4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid is CC(C)[C@H]1CC[C@H](C)C(=Cc2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid?
The InChIKey is LQDLSAUEAUBYTB-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H22O3/c1-11(2)15-9-4-12(3)16(17(15)19)10-13-5-7-14(8-6-13)18(20)21/h5-8,10-12,15H,4,9H2,1-3H3,(H,20,21)/t12-,15+/m0/s1.
What are the key properties of 4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid?
4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid has a molecular weight of 286.37 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid is sourced from PubChem (CID 8831304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).