3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate

C18H34O3 — CID 23346839

IUPAC3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate
SMILESC=CC(C)(O)CCC=C(C)C.CCCCCCOC(C)=O
InChIInChI=1S/C10H18O.C8H16O2/c1-5-10(4,11)8-6-7-9(2)3;1-3-4-5-6-7-10-8(2)9/h5,7,11H,1,6,8H2,2-4H3;3-7H2,1-2H3
InChIKeyXISLBFJVZGURAR-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.80
Rot. Bonds9

About 3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate

3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate (PubChem CID 23346839) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate
PubChem CID23346839
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate
SMILESC=CC(C)(O)CCC=C(C)C.CCCCCCOC(C)=O
InChIInChI=1S/C10H18O.C8H16O2/c1-5-10(4,11)8-6-7-9(2)3;1-3-4-5-6-7-10-8(2)9/h5,7,11H,1,6,8H2,2-4H3;3-7H2,1-2H3
InChIKeyXISLBFJVZGURAR-UHFFFAOYSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethene;nonyl acetate
CID 170451195
acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol
CID 159991235
calcium;hydride;octadecyl acetate
CID 174802798
heptyl 2-hydroxy-2-methylbut-3-enoate
CID 20521944
decyl acetate;ethyl acetate
CID 158679657
(6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate
CID 163081879
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
CID 162323537
CID 162323537
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
octadec-8-enyl acetate
CID 538134

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate (CID 23346839) is 3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate is C=CC(C)(O)CCC=C(C)C.CCCCCCOC(C)=O.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate?
The InChIKey is XISLBFJVZGURAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C8H16O2/c1-5-10(4,11)8-6-7-9(2)3;1-3-4-5-6-7-10-8(2)9/h5,7,11H,1,6,8H2,2-4H3;3-7H2,1-2H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate?
3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate has a molecular weight of 298.47 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate is sourced from PubChem (CID 23346839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).