cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate

C17H22O3 — CID 170137479

IUPACcyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate
SMILESCCC(C)c1ccc(O)c(C(=O)OC2C=CCCC2)c1
InChIInChI=1S/C17H22O3/c1-3-12(2)13-9-10-16(18)15(11-13)17(19)20-14-7-5-4-6-8-14/h5,7,9-12,14,18H,3-4,6,8H2,1-2H3
InChIKeyJMYUSIBFVUGUFR-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.17
Rot. Bonds4

About cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate

cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate (PubChem CID 170137479) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate.

Molecular Properties

Compound Namecyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate
PubChem CID170137479
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Namecyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate
SMILESCCC(C)c1ccc(O)c(C(=O)OC2C=CCCC2)c1
InChIInChI=1S/C17H22O3/c1-3-12(2)13-9-10-16(18)15(11-13)17(19)20-14-7-5-4-6-8-14/h5,7,9-12,14,18H,3-4,6,8H2,1-2H3
InChIKeyJMYUSIBFVUGUFR-UHFFFAOYSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohex-2-en-1-yl propanoate
CID 10986464
[1-(4-iodophenyl)cyclopentyl] 5-[(2R)-butan-2-yl]-2-hydroxybenzoate
CID 170086962
2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate
CID 101173390
cyclohexene;cyclohex-2-en-1-yl benzoate
CID 158500035
4-butan-2-yl-2-cyclohexylphenol
CID 21489929
cyclohex-2-en-1-yl acetate;methane
CID 159882311
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
5-butan-2-yl-2-chlorobenzamide
CID 129129656
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
1-(4-cyclohex-2-en-1-yloxy-3-methoxyphenyl)ethanol
CID 114620138
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
(2R)-2-[4-[[(1R,2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]phenyl]-2-hydroxyacetic acid
CID 166005390

Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate?
The IUPAC name of cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate (CID 170137479) is cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate.
What is the SMILES notation for cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate?
The canonical SMILES for cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate is CCC(C)c1ccc(O)c(C(=O)OC2C=CCCC2)c1.
What is the InChIKey of cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate?
The InChIKey is JMYUSIBFVUGUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-12(2)13-9-10-16(18)15(11-13)17(19)20-14-7-5-4-6-8-14/h5,7,9-12,14,18H,3-4,6,8H2,1-2H3.
What are the key properties of cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate?
cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate has a molecular weight of 274.36 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yl 5-butan-2-yl-2-hydroxybenzoate is sourced from PubChem (CID 170137479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).