[2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate

C18H22O5 — CID 175228120

IUPAC[2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate
SMILESCOC(=O)C(C)=CC1CCC(OC(=O)c2ccccc2)C(O)C1
InChIInChI=1S/C18H22O5/c1-12(17(20)22-2)10-13-8-9-16(15(19)11-13)23-18(21)14-6-4-3-5-7-14/h3-7,10,13,15-16,19H,8-9,11H2,1-2H3
InChIKeyCNAAAKNZTPZINT-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.49
Rot. Bonds4

About [2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate

[2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate (PubChem CID 175228120) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate.

Molecular Properties

Compound Name[2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate
PubChem CID175228120
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name[2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate
SMILESCOC(=O)C(C)=CC1CCC(OC(=O)c2ccccc2)C(O)C1
InChIInChI=1S/C18H22O5/c1-12(17(20)22-2)10-13-8-9-16(15(19)11-13)23-18(21)14-6-4-3-5-7-14/h3-7,10,13,15-16,19H,8-9,11H2,1-2H3
InChIKeyCNAAAKNZTPZINT-UHFFFAOYSA-N
XLogP2.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
methyl 3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 22336410
[3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate
CID 135291147
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
CID 129392345
methyl (1R,2R,4S,5S,6R)-2-benzoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 160790523
[(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate
CID 101399928
(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
CID 174205170
methyl (2Z)-2-methyl-5,5-diphenylpenta-2,4-dienoate
CID 18740011
(4-methoxycyclohexyl) benzoate
CID 101493670
[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate?
The IUPAC name of [2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate (CID 175228120) is [2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate.
What is the SMILES notation for [2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate?
The canonical SMILES for [2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate is COC(=O)C(C)=CC1CCC(OC(=O)c2ccccc2)C(O)C1.
What is the InChIKey of [2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate?
The InChIKey is CNAAAKNZTPZINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-12(17(20)22-2)10-13-8-9-16(15(19)11-13)23-18(21)14-6-4-3-5-7-14/h3-7,10,13,15-16,19H,8-9,11H2,1-2H3.
What are the key properties of [2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate?
[2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate has a molecular weight of 318.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclohexyl] benzoate is sourced from PubChem (CID 175228120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).