1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid

C14H18O6 — CID 150287390

IUPAC1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid
SMILESC=CC(=O)OC1(C(=O)O)CCC=CC1(CCC)C(=O)O
InChIInChI=1S/C14H18O6/c1-3-7-13(11(16)17)8-5-6-9-14(13,12(18)19)20-10(15)4-2/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyGGWBRFWXDZFSTB-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.76
Rot. Bonds6

About 1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid

1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid (PubChem CID 150287390) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid
PubChem CID150287390
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid
SMILESC=CC(=O)OC1(C(=O)O)CCC=CC1(CCC)C(=O)O
InChIInChI=1S/C14H18O6/c1-3-7-13(11(16)17)8-5-6-9-14(13,12(18)19)20-10(15)4-2/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyGGWBRFWXDZFSTB-UHFFFAOYSA-N
XLogP1.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-propylcyclononyl) prop-2-enoate
CID 141276110
1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid
CID 67572067
1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid
CID 70603430
1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid
CID 18172894
(1-methyl-4-pentyl-4-propylcyclohexyl) prop-2-enoate
CID 145215456
(5-methoxy-2-propyl-2-adamantyl) prop-2-enoate
CID 58734530
(1-ethenylcyclopropyl) prop-2-enoate
CID 22991067
[1-(2-ethoxyethyl)cyclopropyl] prop-2-enoate
CID 57237184
1-propylcyclooctane-1-carboxylic acid
CID 80611944
prop-2-enoyl 1-methylcyclohex-2-ene-1-carboxylate
CID 155678353
(1-propan-2-ylcyclobutyl) prop-2-enoate
CID 141276089
ethenyl 1-propylcyclopropane-1-carboxylate
CID 66748614

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid?
The IUPAC name of 1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid (CID 150287390) is 1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid?
The canonical SMILES for 1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid is C=CC(=O)OC1(C(=O)O)CCC=CC1(CCC)C(=O)O.
What is the InChIKey of 1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid?
The InChIKey is GGWBRFWXDZFSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-7-13(11(16)17)8-5-6-9-14(13,12(18)19)20-10(15)4-2/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid?
1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid has a molecular weight of 282.29 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 150287390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).