benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol

C19H28O3 — CID 67892441

IUPACbenzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
SMILESCC(=O)OCc1ccccc1.CC(C)=CCC/C(C)=C/CO
InChIInChI=1S/C10H18O.C9H10O2/c1-9(2)5-4-6-10(3)7-8-11;1-8(10)11-7-9-5-3-2-4-6-9/h5,7,11H,4,6,8H2,1-3H3;2-6H,7H2,1H3/b10-7+;
InChIKeyUCXAFGSOPIGLPA-HCUGZAAXSA-N
MW304.43 g/mol
LogP4.42
Rot. Bonds6

About benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol

benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol (PubChem CID 67892441) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol.

Molecular Properties

Compound Namebenzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
PubChem CID67892441
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namebenzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
SMILESCC(=O)OCc1ccccc1.CC(C)=CCC/C(C)=C/CO
InChIInChI=1S/C10H18O.C9H10O2/c1-9(2)5-4-6-10(3)7-8-11;1-8(10)11-7-9-5-3-2-4-6-9/h5,7,11H,4,6,8H2,1-3H3;2-6H,7H2,1H3/b10-7+;
InChIKeyUCXAFGSOPIGLPA-HCUGZAAXSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.42
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

benzyl acetate
CID 8785
benzyl 2-hydroxybenzoate;cyclohexyl 2-hydroxybenzoate;ethanol;(2E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 173290338
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dien-1-ol
CID 15380841
(2E,6E,10E)-3,7,11-trimethyl-12-phenyldodeca-2,6,10-trien-1-ol
CID 53310712
benzyl acetate;formonitrile
CID 175329925
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
benzyl acetate;carbon monoxide;chromium
CID 11196913
(2E)-3,7-dimethylocta-2,6-dien-1-ol;2-methoxyphenol
CID 174793032
(2E)-3,7-dimethylocta-2,6-dien-1-ol;4-methoxybenzoic acid
CID 174832774
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]oxymethylbenzene
CID 70359002

Frequently Asked Questions

What is the IUPAC name of benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol?
The IUPAC name of benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol (CID 67892441) is benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol.
What is the SMILES notation for benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol?
The canonical SMILES for benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol is CC(=O)OCc1ccccc1.CC(C)=CCC/C(C)=C/CO.
What is the InChIKey of benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol?
The InChIKey is UCXAFGSOPIGLPA-HCUGZAAXSA-N. The full InChI is InChI=1S/C10H18O.C9H10O2/c1-9(2)5-4-6-10(3)7-8-11;1-8(10)11-7-9-5-3-2-4-6-9/h5,7,11H,4,6,8H2,1-3H3;2-6H,7H2,1H3/b10-7+;.
What are the key properties of benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol?
benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol has a molecular weight of 304.43 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol is sourced from PubChem (CID 67892441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).