1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid

C14H20O7 — CID 18172894

IUPAC1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid
SMILESC=CC(=O)OC1(C(=O)O)CCCCC1(OC(C)C)C(=O)O
InChIInChI=1S/C14H20O7/c1-4-10(15)21-14(12(18)19)8-6-5-7-13(14,11(16)17)20-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,16,17)(H,18,19)
InChIKeyYIWWLBDBLIUZGY-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.36
Rot. Bonds6

About 1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid

1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid (PubChem CID 18172894) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid
PubChem CID18172894
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid
SMILESC=CC(=O)OC1(C(=O)O)CCCCC1(OC(C)C)C(=O)O
InChIInChI=1S/C14H20O7/c1-4-10(15)21-14(12(18)19)8-6-5-7-13(14,11(16)17)20-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,16,17)(H,18,19)
InChIKeyYIWWLBDBLIUZGY-UHFFFAOYSA-N
XLogP1.36
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-propan-2-ylcyclohexyl) prop-2-enoate
CID 58734584
(1-propan-2-ylcyclobutyl) prop-2-enoate
CID 141276089
[1-[2-(1-prop-2-enoyloxycyclohexyl)propan-2-yl]cyclohexyl] prop-2-enoate
CID 20502006
(1,2,2-trimethylcyclooctyl) prop-2-enoate
CID 164546648
[2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate
CID 141413960
2,3-di(propan-2-yl)-1-prop-2-enoyloxycyclopentane-1-carboxylic acid
CID 23547713
1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid
CID 150287390
(1-propylcyclononyl) prop-2-enoate
CID 141276110
[1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate
CID 66663238
(1-ethenylcyclopropyl) prop-2-enoate
CID 22991067
2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid
CID 150323140
1-bicyclo[4.4.3]tridecanyl prop-2-enoate
CID 169221780

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid (CID 18172894) is 1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid is C=CC(=O)OC1(C(=O)O)CCCCC1(OC(C)C)C(=O)O.
What is the InChIKey of 1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid?
The InChIKey is YIWWLBDBLIUZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c1-4-10(15)21-14(12(18)19)8-6-5-7-13(14,11(16)17)20-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,16,17)(H,18,19).
What are the key properties of 1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid?
1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 18172894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).