3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate

C14H24O2 — CID 6532

IUPAC3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)C(C)C
InChIInChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3
InChIKeyJZIARAQCPRDGAC-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.88
Rot. Bonds6

About 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate

3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate (PubChem CID 6532) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
PubChem CID6532
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)C(C)C
InChIInChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3
InChIKeyJZIARAQCPRDGAC-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Linalyl Acetate
CID 8294
Linalyl propionate
CID 61098
Linalyl isovalerate
CID 240119
Linalyl acetate, (-)-
CID 442474
Linalyl butyrate
CID 62321
Linalyl hexanoate
CID 564550
Linalyl valerate
CID 112045
Nerolidyl acetate
CID 5363426
1,6-Nonadien-3-ol, 3,7-dimethyl-, 3-acetate
CID 6434672
(+)-Linalyl acetate
CID 6999980
3,7-Dimethylnona-1,6-dien-3-yl acetate
CID 43851
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-acetate, (3S,6Z)-
CID 6434513

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate (CID 6532) is 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate is C=CC(C)(CCC=C(C)C)OC(=O)C(C)C.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate?
The InChIKey is JZIARAQCPRDGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate?
3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate has a molecular weight of 224.34 g/mol, XLogP of 3.88, 6 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 2-methylpropanoate is sourced from PubChem (CID 6532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).