cyclohexane;(E)-pent-2-enedioic acid

C11H18O4 — CID 174977639

IUPACcyclohexane;(E)-pent-2-enedioic acid
SMILESC1CCCCC1.O=C(O)/C=C/CC(=O)O
InChIInChI=1S/C6H12.C5H6O4/c1-2-4-6-5-3-1;6-4(7)2-1-3-5(8)9/h1-6H2;1-2H,3H2,(H,6,7)(H,8,9)/b;2-1+
InChIKeyRRPHDWQUUPKWQJ-WLHGVMLRSA-N
MW214.26 g/mol
LogP2.44
Rot. Bonds3

About cyclohexane;(E)-pent-2-enedioic acid

cyclohexane;(E)-pent-2-enedioic acid (PubChem CID 174977639) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is cyclohexane;(E)-pent-2-enedioic acid.

Molecular Properties

Compound Namecyclohexane;(E)-pent-2-enedioic acid
PubChem CID174977639
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namecyclohexane;(E)-pent-2-enedioic acid
SMILESC1CCCCC1.O=C(O)/C=C/CC(=O)O
InChIInChI=1S/C6H12.C5H6O4/c1-2-4-6-5-3-1;6-4(7)2-1-3-5(8)9/h1-6H2;1-2H,3H2,(H,6,7)(H,8,9)/b;2-1+
InChIKeyRRPHDWQUUPKWQJ-WLHGVMLRSA-N
XLogP2.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclohexane;(E)-pent-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pent-2-enedioic acid
CID 87399612
pent-2-enedioic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175202783
(Z)-5-oxohex-3-enoic acid
CID 14088633
hepta-2,5-dienedioic acid
CID 74058962
(E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 139145943
cyclopentane;(E)-hept-2-enoic acid
CID 66887361
(E)-6-amino-5,6-dioxohex-3-enoic acid
CID 90783659
(2Z)-5-methylhexa-2,5-dienoic acid
CID 55299633
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
4-bromobut-2-enoic acid;piperidine
CID 67884820
(E)-pent-2-enoic acid
CID 638122
(E)-4-sulfanylbut-3-enoic acid
CID 87827662

Frequently Asked Questions

What is the IUPAC name of cyclohexane;(E)-pent-2-enedioic acid?
The IUPAC name of cyclohexane;(E)-pent-2-enedioic acid (CID 174977639) is cyclohexane;(E)-pent-2-enedioic acid.
What is the SMILES notation for cyclohexane;(E)-pent-2-enedioic acid?
The canonical SMILES for cyclohexane;(E)-pent-2-enedioic acid is C1CCCCC1.O=C(O)/C=C/CC(=O)O.
What is the InChIKey of cyclohexane;(E)-pent-2-enedioic acid?
The InChIKey is RRPHDWQUUPKWQJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C6H12.C5H6O4/c1-2-4-6-5-3-1;6-4(7)2-1-3-5(8)9/h1-6H2;1-2H,3H2,(H,6,7)(H,8,9)/b;2-1+.
What are the key properties of cyclohexane;(E)-pent-2-enedioic acid?
cyclohexane;(E)-pent-2-enedioic acid has a molecular weight of 214.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;(E)-pent-2-enedioic acid is sourced from PubChem (CID 174977639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).