(Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid

C13H20O4 — CID 125487378

IUPAC(Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid
SMILESO=C(O)C/C=C(/CCC1CCCCC1)C(=O)O
InChIInChI=1S/C13H20O4/c14-12(15)9-8-11(13(16)17)7-6-10-4-2-1-3-5-10/h8,10H,1-7,9H2,(H,14,15)(H,16,17)/b11-8-
InChIKeyQBHMCKWFCBJFLM-FLIBITNWSA-N
MW240.30 g/mol
LogP2.83
Rot. Bonds6

About (Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid

(Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid (PubChem CID 125487378) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid
PubChem CID125487378
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid
SMILESO=C(O)C/C=C(/CCC1CCCCC1)C(=O)O
InChIInChI=1S/C13H20O4/c14-12(15)9-8-11(13(16)17)7-6-10-4-2-1-3-5-10/h8,10H,1-7,9H2,(H,14,15)(H,16,17)/b11-8-
InChIKeyQBHMCKWFCBJFLM-FLIBITNWSA-N
XLogP2.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexylbutanoic acid;λ2-plumbane
CID 173062750
CID 131865884
CID 131865884
calcium;3-cyclopentylpropanoic acid;hydride
CID 173013179
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
3-cyclohexylpropanoic acid;ethane;propane
CID 169257090
4-cyclohexylbutanoate;oxalic acid
CID 91198160
2-(4-cyclohexylbutanoylamino)acetic acid
CID 15704415
3-cycloheptyl-1-cyclopropylpropan-1-one
CID 82923813
3-(4-cyclohexylbutanoylamino)propanoic acid
CID 43241269

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid?
The IUPAC name of (Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid (CID 125487378) is (Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid.
What is the SMILES notation for (Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid?
The canonical SMILES for (Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid is O=C(O)C/C=C(/CCC1CCCCC1)C(=O)O.
What is the InChIKey of (Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid?
The InChIKey is QBHMCKWFCBJFLM-FLIBITNWSA-N. The full InChI is InChI=1S/C13H20O4/c14-12(15)9-8-11(13(16)17)7-6-10-4-2-1-3-5-10/h8,10H,1-7,9H2,(H,14,15)(H,16,17)/b11-8-.
What are the key properties of (Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid?
(Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid has a molecular weight of 240.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-cyclohexylethyl)pent-2-enedioic acid is sourced from PubChem (CID 125487378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).