2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid

C20H30O9 — CID 160742310

IUPAC2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid
SMILESC=CC(=O)OCC(O)CC.C=CC(=O)OCCC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C13H18O6.C7H12O3/c1-2-10(14)19-8-7-13(12(17)18)6-4-3-5-9(13)11(15)16;1-3-6(8)5-10-7(9)4-2/h2,9H,1,3-8H2,(H,15,16)(H,17,18);4,6,8H,2-3,5H2,1H3
InChIKeyRVSZLUBZEQHTCH-UHFFFAOYSA-N
MW414.45 g/mol
LogP1.94
Rot. Bonds10

About 2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid

2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 160742310) has the molecular formula C20H30O9 and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID160742310
Molecular FormulaC20H30O9
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Name2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid
SMILESC=CC(=O)OCC(O)CC.C=CC(=O)OCCC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C13H18O6.C7H12O3/c1-2-10(14)19-8-7-13(12(17)18)6-4-3-5-9(13)11(15)16;1-3-6(8)5-10-7(9)4-2/h2,9H,1,3-8H2,(H,15,16)(H,17,18);4,6,8H,2-3,5H2,1H3
InChIKeyRVSZLUBZEQHTCH-UHFFFAOYSA-N
XLogP1.94
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene
CID 159439437
1-(2-prop-2-enoyloxypropyl)cyclohexane-1,2-dicarboxylic acid
CID 56634315
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
1-propylcyclohexane-1,2-dicarboxylic acid
CID 18175920
2-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 141341823
1-decylcyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
CID 159036419
1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid
CID 90859114
2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid
CID 150323140
1-prop-2-enoyloxy-2-propoxycarbonylcyclohexane-1-carboxylic acid
CID 174501872
trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid
CID 175835698
1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid
CID 54086177
2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 140580314

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid (CID 160742310) is 2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid is C=CC(=O)OCC(O)CC.C=CC(=O)OCCC1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is RVSZLUBZEQHTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6.C7H12O3/c1-2-10(14)19-8-7-13(12(17)18)6-4-3-5-9(13)11(15)16;1-3-6(8)5-10-7(9)4-2/h2,9H,1,3-8H2,(H,15,16)(H,17,18);4,6,8H,2-3,5H2,1H3.
What are the key properties of 2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid?
2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 414.45 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl prop-2-enoate;1-(2-prop-2-enoyloxyethyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 160742310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).