[1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate

C14H22O3 — CID 169012975

IUPAC[1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate
SMILESC=CC(O)C(C=C)C1(OC(C)=O)CCCCC1
InChIInChI=1S/C14H22O3/c1-4-12(13(16)5-2)14(17-11(3)15)9-7-6-8-10-14/h4-5,12-13,16H,1-2,6-10H2,3H3
InChIKeyATUZOAOWDGRRGF-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.60
Rot. Bonds5

About [1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate

[1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate (PubChem CID 169012975) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate.

Molecular Properties

Compound Name[1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate
PubChem CID169012975
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate
SMILESC=CC(O)C(C=C)C1(OC(C)=O)CCCCC1
InChIInChI=1S/C14H22O3/c1-4-12(13(16)5-2)14(17-11(3)15)9-7-6-8-10-14/h4-5,12-13,16H,1-2,6-10H2,3H3
InChIKeyATUZOAOWDGRRGF-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate?
The IUPAC name of [1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate (CID 169012975) is [1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate.
What is the SMILES notation for [1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate?
The canonical SMILES for [1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate is C=CC(O)C(C=C)C1(OC(C)=O)CCCCC1.
What is the InChIKey of [1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate?
The InChIKey is ATUZOAOWDGRRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-12(13(16)5-2)14(17-11(3)15)9-7-6-8-10-14/h4-5,12-13,16H,1-2,6-10H2,3H3.
What are the key properties of [1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate?
[1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate has a molecular weight of 238.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hydroxyhexa-1,5-dien-3-yl)cyclohexyl] acetate is sourced from PubChem (CID 169012975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).