2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid

C24H37NO5 — CID 19775802

IUPAC2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid
SMILESCCOC(=O)C1CCC(NC(=O)C2(CC(C(=O)O)C3C=CCCC3)CCCC2)CC1
InChIInChI=1S/C24H37NO5/c1-2-30-22(28)18-10-12-19(13-11-18)25-23(29)24(14-6-7-15-24)16-20(21(26)27)17-8-4-3-5-9-17/h4,8,17-20H,2-3,5-7,9-16H2,1H3,(H,25,29)(H,26,27)
InChIKeyRPEKBZHWHALJQE-UHFFFAOYSA-N
MW419.56 g/mol
LogP4.23
Rot. Bonds8

About 2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid

2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid (PubChem CID 19775802) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid.

Molecular Properties

Compound Name2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid
PubChem CID19775802
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid
SMILESCCOC(=O)C1CCC(NC(=O)C2(CC(C(=O)O)C3C=CCCC3)CCCC2)CC1
InChIInChI=1S/C24H37NO5/c1-2-30-22(28)18-10-12-19(13-11-18)25-23(29)24(14-6-7-15-24)16-20(21(26)27)17-8-4-3-5-9-17/h4,8,17-20H,2-3,5-7,9-16H2,1H3,(H,25,29)(H,26,27)
InChIKeyRPEKBZHWHALJQE-UHFFFAOYSA-N
XLogP4.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid?
The IUPAC name of 2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid (CID 19775802) is 2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid.
What is the SMILES notation for 2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid?
The canonical SMILES for 2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid is CCOC(=O)C1CCC(NC(=O)C2(CC(C(=O)O)C3C=CCCC3)CCCC2)CC1.
What is the InChIKey of 2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid?
The InChIKey is RPEKBZHWHALJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5/c1-2-30-22(28)18-10-12-19(13-11-18)25-23(29)24(14-6-7-15-24)16-20(21(26)27)17-8-4-3-5-9-17/h4,8,17-20H,2-3,5-7,9-16H2,1H3,(H,25,29)(H,26,27).
What are the key properties of 2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid?
2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid has a molecular weight of 419.56 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-yl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid is sourced from PubChem (CID 19775802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).