3,7-dimethylocta-1,6-dien-3-yl hexanoate

C16H28O2 — CID 564550

IUPAC3,7-dimethylocta-1,6-dien-3-yl hexanoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CCCCC
InChIInChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3
InChIKeyALKCLFLTXBBMMP-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.80
Rot. Bonds9

About 3,7-dimethylocta-1,6-dien-3-yl hexanoate

3,7-dimethylocta-1,6-dien-3-yl hexanoate (PubChem CID 564550) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl hexanoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl hexanoate
PubChem CID564550
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl hexanoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CCCCC
InChIInChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3
InChIKeyALKCLFLTXBBMMP-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Linalyl isobutyrate
CID 6532
Linalyl propionate
CID 61098
Linalyl isovalerate
CID 240119
Linalyl butyrate
CID 62321
Geranyl hexanoate
CID 5365992
Linalyl valerate
CID 112045
Linalyl octanoate
CID 61435
Nerolidyl acetate
CID 5363426
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-acetate, (3S,6Z)-
CID 6434513
Propanoic acid, 2-methyl-, 1-ethenyl-1,5,9-trimethyl-4,8-decadien-1-yl ester
CID 5363453
Butanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
CID 112139

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl hexanoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl hexanoate (CID 564550) is 3,7-dimethylocta-1,6-dien-3-yl hexanoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl hexanoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl hexanoate is C=CC(C)(CCC=C(C)C)OC(=O)CCCCC.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl hexanoate?
The InChIKey is ALKCLFLTXBBMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl hexanoate?
3,7-dimethylocta-1,6-dien-3-yl hexanoate has a molecular weight of 252.40 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl hexanoate is sourced from PubChem (CID 564550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).