cyclohexane-1,4-dicarboxylic acid;prop-1-ene

C11H18O4 — CID 70631081

IUPACcyclohexane-1,4-dicarboxylic acid;prop-1-ene
SMILESC=CC.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H12O4.C3H6/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-2/h5-6H,1-4H2,(H,9,10)(H,11,12);3H,1H2,2H3
InChIKeySEMKLEWYDYRYSZ-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.15
Rot. Bonds2

About cyclohexane-1,4-dicarboxylic acid;prop-1-ene

cyclohexane-1,4-dicarboxylic acid;prop-1-ene (PubChem CID 70631081) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is cyclohexane-1,4-dicarboxylic acid;prop-1-ene.

Molecular Properties

Compound Namecyclohexane-1,4-dicarboxylic acid;prop-1-ene
PubChem CID70631081
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namecyclohexane-1,4-dicarboxylic acid;prop-1-ene
SMILESC=CC.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H12O4.C3H6/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-2/h5-6H,1-4H2,(H,9,10)(H,11,12);3H,1H2,2H3
InChIKeySEMKLEWYDYRYSZ-UHFFFAOYSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethenylcyclohexane-1-carboxylic acid
CID 18538169
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
cyclohexane-1,4-dicarboxylic acid;formic acid
CID 157153528
4-prop-2-enoylcyclooctane-1-carboxylic acid
CID 138456010
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
CID 173230624
CID 173230624
4-prop-2-enoylcycloundecane-1-carboxylic acid
CID 167291124
4-prop-2-enylcyclohexane-1-carboxylic acid;hydrochloride
CID 70347715
4-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 60808068
4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952596
cis-(1R,3S)-3-ethenylcyclopentane-1-carboxylic acid
CID 11240528

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,4-dicarboxylic acid;prop-1-ene?
The IUPAC name of cyclohexane-1,4-dicarboxylic acid;prop-1-ene (CID 70631081) is cyclohexane-1,4-dicarboxylic acid;prop-1-ene.
What is the SMILES notation for cyclohexane-1,4-dicarboxylic acid;prop-1-ene?
The canonical SMILES for cyclohexane-1,4-dicarboxylic acid;prop-1-ene is C=CC.O=C(O)C1CCC(C(=O)O)CC1.
What is the InChIKey of cyclohexane-1,4-dicarboxylic acid;prop-1-ene?
The InChIKey is SEMKLEWYDYRYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C3H6/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3-2/h5-6H,1-4H2,(H,9,10)(H,11,12);3H,1H2,2H3.
What are the key properties of cyclohexane-1,4-dicarboxylic acid;prop-1-ene?
cyclohexane-1,4-dicarboxylic acid;prop-1-ene has a molecular weight of 214.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,4-dicarboxylic acid;prop-1-ene is sourced from PubChem (CID 70631081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).