1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid

C15H22O7 — CID 151301649

IUPAC1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid
SMILESC=COCCCCOC(=O)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C15H22O7/c1-2-21-9-5-6-10-22-14(20)15(13(18)19)8-4-3-7-11(15)12(16)17/h2,11H,1,3-10H2,(H,16,17)(H,18,19)
InChIKeyOCNWKAZOWNSYRF-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.82
Rot. Bonds9

About 1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid

1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 151301649) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID151301649
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid
SMILESC=COCCCCOC(=O)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C15H22O7/c1-2-21-9-5-6-10-22-14(20)15(13(18)19)8-4-3-7-11(15)12(16)17/h2,11H,1,3-10H2,(H,16,17)(H,18,19)
InChIKeyOCNWKAZOWNSYRF-UHFFFAOYSA-N
XLogP1.82
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid
CID 19881487
1-prop-2-enoylcyclohexane-1,2-dicarboxylic acid
CID 67543785
1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 54867496
1-(2-methoxyethyl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene
CID 159439437
1-ethenylcyclohexane-1,2-dicarboxylic acid
CID 156868252
2-O-dodecyl 1-O-nonyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174499313
2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174485179
bis(prop-2-enyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1,1-dicarboxylate
CID 89428497
cyclohexyl 5-ethenoxypentanoate
CID 57037035
1-(2-prop-2-enoyloxypropyl)cyclohexane-1,2-dicarboxylic acid
CID 56634315
dioctyl 1-methylcyclohexane-1,2-dicarboxylate
CID 20552029
bis(6-ethenoxyhexyl) pentanedioate
CID 90256894

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid (CID 151301649) is 1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid is C=COCCCCOC(=O)C1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is OCNWKAZOWNSYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7/c1-2-21-9-5-6-10-22-14(20)15(13(18)19)8-4-3-7-11(15)12(16)17/h2,11H,1,3-10H2,(H,16,17)(H,18,19).
What are the key properties of 1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid?
1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 151301649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).