1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid

C12H18O4 — CID 20755387

IUPAC1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid
SMILESC/C=C(/CC1(C(=O)O)CCCC1)C(=O)OC
InChIInChI=1S/C12H18O4/c1-3-9(10(13)16-2)8-12(11(14)15)6-4-5-7-12/h3H,4-8H2,1-2H3,(H,14,15)/b9-3-
InChIKeyJFZPYHDOFITDQC-OQFOIZHKSA-N
MW226.27 g/mol
LogP2.14
Rot. Bonds4

About 1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid

1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid (PubChem CID 20755387) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid
PubChem CID20755387
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid
SMILESC/C=C(/CC1(C(=O)O)CCCC1)C(=O)OC
InChIInChI=1S/C12H18O4/c1-3-9(10(13)16-2)8-12(11(14)15)6-4-5-7-12/h3H,4-8H2,1-2H3,(H,14,15)/b9-3-
InChIKeyJFZPYHDOFITDQC-OQFOIZHKSA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylic acid
CID 59620516
1-[(methoxyamino)methyl]cyclopentane-1-carboxylic acid
CID 23530558
1-(carboxymethyl)cyclotridecane-1-carboxylic acid
CID 18620498
1-[2-(2-methoxypropylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 102694595
1-(3-chloro-2-methylprop-2-enyl)cyclopentane-1-carboxylic acid
CID 106439373
1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 82720670
1-[2-oxo-2-(propan-2-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529300
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
1-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 107214925
1-[2-(octan-4-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 106019145
1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43529487
CID 89009885
CID 89009885

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid (CID 20755387) is 1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid is C/C=C(/CC1(C(=O)O)CCCC1)C(=O)OC.
What is the InChIKey of 1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid?
The InChIKey is JFZPYHDOFITDQC-OQFOIZHKSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-9(10(13)16-2)8-12(11(14)15)6-4-5-7-12/h3H,4-8H2,1-2H3,(H,14,15)/b9-3-.
What are the key properties of 1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid?
1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-methoxycarbonylbut-2-enyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 20755387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).