cyclohex-3-ene-1,2-dicarboxylic acid;methane

C9H14O4 — CID 174553928

IUPACcyclohex-3-ene-1,2-dicarboxylic acid;methane
SMILESC.O=C(O)C1C=CCCC1C(=O)O
InChIInChI=1S/C8H10O4.CH4/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1,3,5-6H,2,4H2,(H,9,10)(H,11,12);1H4
InChIKeyODPRWCXNFJVDLB-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.37
Rot. Bonds2

About cyclohex-3-ene-1,2-dicarboxylic acid;methane

cyclohex-3-ene-1,2-dicarboxylic acid;methane (PubChem CID 174553928) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is cyclohex-3-ene-1,2-dicarboxylic acid;methane.

Molecular Properties

Compound Namecyclohex-3-ene-1,2-dicarboxylic acid;methane
PubChem CID174553928
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namecyclohex-3-ene-1,2-dicarboxylic acid;methane
SMILESC.O=C(O)C1C=CCCC1C(=O)O
InChIInChI=1S/C8H10O4.CH4/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1,3,5-6H,2,4H2,(H,9,10)(H,11,12);1H4
InChIKeyODPRWCXNFJVDLB-UHFFFAOYSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.37
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

CID 158982455
CID 158982455
cyclohexane-1,4-dicarboxylic acid;cyclohex-3-ene-1,2-dicarboxylic acid
CID 67203906
cyclohex-3-ene-1,2-dicarboxylic acid;formic acid
CID 157447073
benzoyl chloride;cyclohex-3-ene-1,2-dicarboxylic acid
CID 174588900
(1S,2R)-2-aminocyclohex-3-ene-1-carboxylic acid
CID 7016465
(1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid
CID 45084870
2-(4,4-dimethylcyclohexyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 139774993
2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
CID 158794518
(1S,6R)-6-phenylcyclohex-2-ene-1-carboxylic acid
CID 14068816
6-(2-sulfanylbutylidenecarbamoyl)cyclohex-2-ene-1-carboxylic acid
CID 139938281
dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
CID 134992131

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-ene-1,2-dicarboxylic acid;methane?
The IUPAC name of cyclohex-3-ene-1,2-dicarboxylic acid;methane (CID 174553928) is cyclohex-3-ene-1,2-dicarboxylic acid;methane.
What is the SMILES notation for cyclohex-3-ene-1,2-dicarboxylic acid;methane?
The canonical SMILES for cyclohex-3-ene-1,2-dicarboxylic acid;methane is C.O=C(O)C1C=CCCC1C(=O)O.
What is the InChIKey of cyclohex-3-ene-1,2-dicarboxylic acid;methane?
The InChIKey is ODPRWCXNFJVDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.CH4/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1,3,5-6H,2,4H2,(H,9,10)(H,11,12);1H4.
What are the key properties of cyclohex-3-ene-1,2-dicarboxylic acid;methane?
cyclohex-3-ene-1,2-dicarboxylic acid;methane has a molecular weight of 186.21 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-ene-1,2-dicarboxylic acid;methane is sourced from PubChem (CID 174553928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).