1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid

C13H22O3 — CID 19881487

IUPAC1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid
SMILESC=COCCCCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H22O3/c1-2-16-11-7-6-10-13(12(14)15)8-4-3-5-9-13/h2H,1,3-11H2,(H,14,15)
InChIKeyGRHSLHRBCMAVQE-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.35
Rot. Bonds7

About 1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid

1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid (PubChem CID 19881487) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid
PubChem CID19881487
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid
SMILESC=COCCCCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H22O3/c1-2-16-11-7-6-10-13(12(14)15)8-4-3-5-9-13/h2H,1,3-11H2,(H,14,15)
InChIKeyGRHSLHRBCMAVQE-UHFFFAOYSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(1-carboxycyclohexyl)pentyl]cyclohexane-1-carboxylic acid
CID 19090977
1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 54867496
1-[5-(1-carboxycyclopentyl)pentyl]cyclopentane-1-carboxylic acid
CID 54469920
1-(4-ethenoxybutoxycarbonyl)cyclohexane-1,2-dicarboxylic acid
CID 151301649
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-(9-carboxynonyl)cycloundecane-1-carboxylic acid
CID 66641441
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-[3-(2-methoxyethoxy)propyl]cyclopentane-1-carboxylic acid
CID 103410978
1-(3-carboxypropyl)cyclodecane-1-carboxylic acid
CID 66632824
1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate
CID 162075070
3-(4-methoxybutyl)piperidine-3-carboxylic acid
CID 104648540
1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid
CID 114473263

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid (CID 19881487) is 1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid is C=COCCCCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid?
The InChIKey is GRHSLHRBCMAVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-16-11-7-6-10-13(12(14)15)8-4-3-5-9-13/h2H,1,3-11H2,(H,14,15).
What are the key properties of 1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid?
1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid has a molecular weight of 226.32 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19881487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).