2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid

C15H22O6 — CID 140580314

IUPAC2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCC(CC)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-3-10(9-20-13(16)4-2)21-15(19)12-8-6-5-7-11(12)14(17)18/h4,10-12H,2-3,5-9H2,1H3,(H,17,18)
InChIKeyVVSAPTAASPBGKH-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.93
Rot. Bonds7

About 2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid

2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 140580314) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID140580314
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCC(CC)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-3-10(9-20-13(16)4-2)21-15(19)12-8-6-5-7-11(12)14(17)18/h4,10-12H,2-3,5-9H2,1H3,(H,17,18)
InChIKeyVVSAPTAASPBGKH-UHFFFAOYSA-N
XLogP1.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hydron;2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174724217
2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
CID 145370261
2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69472547
2-(1-hydroxyethoxy)butyl prop-2-enoate
CID 142300979
4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 134471453
2-[1-hydroxy-3-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]oxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
CID 145370263
4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 91078384
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 140580314) is 2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid is C=CC(=O)OCC(CC)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is VVSAPTAASPBGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-3-10(9-20-13(16)4-2)21-15(19)12-8-6-5-7-11(12)14(17)18/h4,10-12H,2-3,5-9H2,1H3,(H,17,18).
What are the key properties of 2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 298.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140580314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).