4-but-3-enoxycyclohexane-1-carboxylic acid

C11H18O3 — CID 114451318

IUPAC4-but-3-enoxycyclohexane-1-carboxylic acid
SMILESC=CCCOC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H18O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h2,9-10H,1,3-8H2,(H,12,13)
InChIKeyVCDYSCJQQQTLCX-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.22
Rot. Bonds5

About 4-but-3-enoxycyclohexane-1-carboxylic acid

4-but-3-enoxycyclohexane-1-carboxylic acid (PubChem CID 114451318) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-but-3-enoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-but-3-enoxycyclohexane-1-carboxylic acid
PubChem CID114451318
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-but-3-enoxycyclohexane-1-carboxylic acid
SMILESC=CCCOC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H18O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h2,9-10H,1,3-8H2,(H,12,13)
InChIKeyVCDYSCJQQQTLCX-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-3-enoxycyclobutane
CID 130057115
4-(3-hydroxypropoxy)cyclohexane-1-carboxylic acid
CID 70832253
4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid
CID 114451014
4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
CID 114451192
4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethoxy]cyclohexane-1-carboxylic acid
CID 114451153
4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952596
4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
CID 103032588
4-[(E)-3-chloroprop-2-enoxy]cyclohexane-1-carboxylic acid
CID 114451265
4-ethenylcyclohexane-1-carboxylic acid
CID 18538169
4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid
CID 114451029
4-(hept-6-enylamino)cyclohexane-1-carboxylic acid
CID 107007791
cyclohexane-1,4-dicarboxylic acid;prop-1-ene
CID 70631081

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-but-3-enoxycyclohexane-1-carboxylic acid (CID 114451318) is 4-but-3-enoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-but-3-enoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-but-3-enoxycyclohexane-1-carboxylic acid is C=CCCOC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-but-3-enoxycyclohexane-1-carboxylic acid?
The InChIKey is VCDYSCJQQQTLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h2,9-10H,1,3-8H2,(H,12,13).
What are the key properties of 4-but-3-enoxycyclohexane-1-carboxylic acid?
4-but-3-enoxycyclohexane-1-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 114451318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).