2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid

C15H18O6 — CID 69265737

IUPAC2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(C(=C)C(=O)O)C(C(=C)C(=O)O)C1
InChIInChI=1S/C15H18O6/c1-7(13(16)17)10-4-5-11(8(2)14(18)19)12(6-10)9(3)15(20)21/h10-12H,1-6H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyVEHWNXAEUHFSIE-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.94
Rot. Bonds6

About 2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid

2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid (PubChem CID 69265737) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid
PubChem CID69265737
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(C(=C)C(=O)O)C(C(=C)C(=O)O)C1
InChIInChI=1S/C15H18O6/c1-7(13(16)17)10-4-5-11(8(2)14(18)19)12(6-10)9(3)15(20)21/h10-12H,1-6H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyVEHWNXAEUHFSIE-UHFFFAOYSA-N
XLogP1.94
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-4-yl)prop-2-enoic acid
CID 66717552
2-piperidin-4-ylprop-2-enoic acid
CID 67374343
2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid
CID 102585587
2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 14706940
2-piperidin-3-ylprop-2-enoic acid
CID 117266899
N-cyclohexylcyclohexanamine;2-cyclopropylprop-2-enoic acid;nitrous acid
CID 173401529
4-(1-aminoethenyl)cyclohexane-1-carboxylic acid
CID 134396570
2-[(2R,4aS,8R,8aS)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 928895
2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid
CID 66615371
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
2-[(1R,4R,4aS,8aR)-4-methyl-7-(trideuterio(113C)methyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
CID 102515930
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid?
The IUPAC name of 2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid (CID 69265737) is 2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid.
What is the SMILES notation for 2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid?
The canonical SMILES for 2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid is C=C(C(=O)O)C1CCC(C(=C)C(=O)O)C(C(=C)C(=O)O)C1.
What is the InChIKey of 2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid?
The InChIKey is VEHWNXAEUHFSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-7(13(16)17)10-4-5-11(8(2)14(18)19)12(6-10)9(3)15(20)21/h10-12H,1-6H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid?
2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid has a molecular weight of 294.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 69265737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).