cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene

C13H22O4 — CID 70371264

IUPACcyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene
SMILESCC=C(C)C.O=C(O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C8H12O4.C5H10/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-4-5(2)3/h5-6H,1-4H2,(H,9,10)(H,11,12);4H,1-3H3
InChIKeyJSBVCLGUGMHECP-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.93
Rot. Bonds2

About cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene

cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene (PubChem CID 70371264) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene.

Molecular Properties

Compound Namecyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene
PubChem CID70371264
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namecyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene
SMILESCC=C(C)C.O=C(O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C8H12O4.C5H10/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-4-5(2)3/h5-6H,1-4H2,(H,9,10)(H,11,12);4H,1-3H3
InChIKeyJSBVCLGUGMHECP-UHFFFAOYSA-N
XLogP2.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.93
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

cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid
CID 54034306
cyclobutanecarboxylic acid;hydrofluoride
CID 161438543
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
acetyl chloride;cycloheptane;cycloheptanecarboxylic acid
CID 157332858
trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid
CID 131191694
(3S)-3-aminocyclohexane-1-carboxylic acid
CID 67383005
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
(1R)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 59877468
cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 139534269

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene?
The IUPAC name of cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene (CID 70371264) is cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene.
What is the SMILES notation for cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene?
The canonical SMILES for cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene is CC=C(C)C.O=C(O)C1CCCC(C(=O)O)C1.
What is the InChIKey of cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene?
The InChIKey is JSBVCLGUGMHECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C5H10/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-4-5(2)3/h5-6H,1-4H2,(H,9,10)(H,11,12);4H,1-3H3.
What are the key properties of cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene?
cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene has a molecular weight of 242.31 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene is sourced from PubChem (CID 70371264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).