[(2E)-6-hydroxynona-2,7,8-trienyl] acetate

C11H16O3 — CID 102303603

IUPAC[(2E)-6-hydroxynona-2,7,8-trienyl] acetate
SMILESC=C=CC(O)CC/C=C/COC(C)=O
InChIInChI=1S/C11H16O3/c1-3-7-11(13)8-5-4-6-9-14-10(2)12/h4,6-7,11,13H,1,5,8-9H2,2H3/b6-4+
InChIKeyHMSRAXYNAKOJRB-GQCTYLIASA-N
MW196.25 g/mol
LogP1.59
Rot. Bonds6

About [(2E)-6-hydroxynona-2,7,8-trienyl] acetate

[(2E)-6-hydroxynona-2,7,8-trienyl] acetate (PubChem CID 102303603) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(2E)-6-hydroxynona-2,7,8-trienyl] acetate.

Molecular Properties

Compound Name[(2E)-6-hydroxynona-2,7,8-trienyl] acetate
PubChem CID102303603
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(2E)-6-hydroxynona-2,7,8-trienyl] acetate
SMILESC=C=CC(O)CC/C=C/COC(C)=O
InChIInChI=1S/C11H16O3/c1-3-7-11(13)8-5-4-6-9-14-10(2)12/h4,6-7,11,13H,1,5,8-9H2,2H3/b6-4+
InChIKeyHMSRAXYNAKOJRB-GQCTYLIASA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.59
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

6-acetyloxyhex-4-enoic acid
CID 54335921
7-oxooct-2-enyl acetate
CID 71362074
[(Z,4S)-4,5-dihydroxypent-2-enyl] acetate
CID 11040986
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
4-hydroxybut-2-enyl acetate
CID 54073989
[(2E,10E)-trideca-2,10-dienyl] acetate
CID 89409048
[(E)-13-hydroxytridec-2-enyl] acetate
CID 11715833
3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate
CID 56850769
[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322
[(Z)-4-tri(propan-2-yl)silyloxybut-2-enyl] acetate
CID 166436917
[(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate
CID 44514812
methyl (E)-6-acetyloxy-2-cyanohex-4-enoate
CID 102440535

Frequently Asked Questions

What is the IUPAC name of [(2E)-6-hydroxynona-2,7,8-trienyl] acetate?
The IUPAC name of [(2E)-6-hydroxynona-2,7,8-trienyl] acetate (CID 102303603) is [(2E)-6-hydroxynona-2,7,8-trienyl] acetate.
What is the SMILES notation for [(2E)-6-hydroxynona-2,7,8-trienyl] acetate?
The canonical SMILES for [(2E)-6-hydroxynona-2,7,8-trienyl] acetate is C=C=CC(O)CC/C=C/COC(C)=O.
What is the InChIKey of [(2E)-6-hydroxynona-2,7,8-trienyl] acetate?
The InChIKey is HMSRAXYNAKOJRB-GQCTYLIASA-N. The full InChI is InChI=1S/C11H16O3/c1-3-7-11(13)8-5-4-6-9-14-10(2)12/h4,6-7,11,13H,1,5,8-9H2,2H3/b6-4+.
What are the key properties of [(2E)-6-hydroxynona-2,7,8-trienyl] acetate?
[(2E)-6-hydroxynona-2,7,8-trienyl] acetate has a molecular weight of 196.25 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-hydroxynona-2,7,8-trienyl] acetate is sourced from PubChem (CID 102303603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).