methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate

C19H28O3 — CID 11573070

IUPACmethyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(CC[C@@]2(C)CCC(C(C)C)C2=O)C=CCC=C1
InChIInChI=1S/C19H28O3/c1-14(2)15-8-11-18(3,16(15)20)12-13-19(17(21)22-4)9-6-5-7-10-19/h6-7,9-10,14-15H,5,8,11-13H2,1-4H3/t15?,18-/m1/s1
InChIKeyUJRHAOKZRFHDRQ-KPMSDPLLSA-N
MW304.43 g/mol
LogP4.08
Rot. Bonds5

About methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate

methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate (PubChem CID 11573070) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate
PubChem CID11573070
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namemethyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(CC[C@@]2(C)CCC(C(C)C)C2=O)C=CCC=C1
InChIInChI=1S/C19H28O3/c1-14(2)15-8-11-18(3,16(15)20)12-13-19(17(21)22-4)9-6-5-7-10-19/h6-7,9-10,14-15H,5,8,11-13H2,1-4H3/t15?,18-/m1/s1
InChIKeyUJRHAOKZRFHDRQ-KPMSDPLLSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
Oxopentenyl-cyclopentane-octanoic acid
CID 126961123
Dehydroherbadysinolide
CID 15884891
6-{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}hexanoate
CID 129900417
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid methyl ester
CID 10733626
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 10753324

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate (CID 11573070) is methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate is COC(=O)C1(CC[C@@]2(C)CCC(C(C)C)C2=O)C=CCC=C1.
What is the InChIKey of methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate?
The InChIKey is UJRHAOKZRFHDRQ-KPMSDPLLSA-N. The full InChI is InChI=1S/C19H28O3/c1-14(2)15-8-11-18(3,16(15)20)12-13-19(17(21)22-4)9-6-5-7-10-19/h6-7,9-10,14-15H,5,8,11-13H2,1-4H3/t15?,18-/m1/s1.
What are the key properties of methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate?
methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 11573070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).