2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid

C11H16O2 — CID 102585587

IUPAC2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid
SMILESC=C[C@H]1[C@@H](C)CC[C@H]1C(=C)C(=O)O
InChIInChI=1S/C11H16O2/c1-4-9-7(2)5-6-10(9)8(3)11(12)13/h4,7,9-10H,1,3,5-6H2,2H3,(H,12,13)/t7-,9-,10-/m0/s1
InChIKeySCNOPDFNSBZTES-HGNGGELXSA-N
MW180.25 g/mol
LogP2.48
Rot. Bonds3

About 2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid

2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid (PubChem CID 102585587) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid
PubChem CID102585587
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid
SMILESC=C[C@H]1[C@@H](C)CC[C@H]1C(=C)C(=O)O
InChIInChI=1S/C11H16O2/c1-4-9-7(2)5-6-10(9)8(3)11(12)13/h4,7,9-10H,1,3,5-6H2,2H3,(H,12,13)/t7-,9-,10-/m0/s1
InChIKeySCNOPDFNSBZTES-HGNGGELXSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-ethenylcyclobutane-1-carboxylic acid
CID 12721336
2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid
CID 69265737
2-[(1R,4R,4aS,8aR)-4-methyl-7-(trideuterio(113C)methyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
CID 102515930
2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid
CID 134962444
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid
CID 90121753
adamantane;bis(2-methylprop-2-enoic acid)
CID 146540937
bicyclo[2.2.1]heptane;methanol;prop-2-enoic acid
CID 158917737
(1R,2R,3S)-2-amino-3-methylcyclopentane-1-carboxylic acid
CID 95757427
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
1-(3,4-dimethylcyclohexyl)but-3-en-1-one
CID 116659531

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid?
The IUPAC name of 2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid (CID 102585587) is 2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid is C=C[C@H]1[C@@H](C)CC[C@H]1C(=C)C(=O)O.
What is the InChIKey of 2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid?
The InChIKey is SCNOPDFNSBZTES-HGNGGELXSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-9-7(2)5-6-10(9)8(3)11(12)13/h4,7,9-10H,1,3,5-6H2,2H3,(H,12,13)/t7-,9-,10-/m0/s1.
What are the key properties of 2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid?
2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid has a molecular weight of 180.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid is sourced from PubChem (CID 102585587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).