(1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid

C17H24O4 — CID 135028183

IUPAC(1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid
SMILESC=C[C@H]1C[C@@](C(=O)O)(C(=O)OC)[C@@H](C2CCCCC2)C1=C
InChIInChI=1S/C17H24O4/c1-4-12-10-17(15(18)19,16(20)21-3)14(11(12)2)13-8-6-5-7-9-13/h4,12-14H,1-2,5-10H2,3H3,(H,18,19)/t12-,14+,17+/m0/s1
InChIKeyPUJTZKPNCNLZOR-DXCKQFNASA-N
MW292.38 g/mol
LogP3.19
Rot. Bonds4

About (1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid

(1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid (PubChem CID 135028183) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid
PubChem CID135028183
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid
SMILESC=C[C@H]1C[C@@](C(=O)O)(C(=O)OC)[C@@H](C2CCCCC2)C1=C
InChIInChI=1S/C17H24O4/c1-4-12-10-17(15(18)19,16(20)21-3)14(11(12)2)13-8-6-5-7-9-13/h4,12-14H,1-2,5-10H2,3H3,(H,18,19)/t12-,14+,17+/m0/s1
InChIKeyPUJTZKPNCNLZOR-DXCKQFNASA-N
XLogP3.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid (CID 135028183) is (1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid is C=C[C@H]1C[C@@](C(=O)O)(C(=O)OC)[C@@H](C2CCCCC2)C1=C.
What is the InChIKey of (1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid?
The InChIKey is PUJTZKPNCNLZOR-DXCKQFNASA-N. The full InChI is InChI=1S/C17H24O4/c1-4-12-10-17(15(18)19,16(20)21-3)14(11(12)2)13-8-6-5-7-9-13/h4,12-14H,1-2,5-10H2,3H3,(H,18,19)/t12-,14+,17+/m0/s1.
What are the key properties of (1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid?
(1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-cyclohexyl-4-ethenyl-1-methoxycarbonyl-3-methylidenecyclopentane-1-carboxylic acid is sourced from PubChem (CID 135028183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).