3,7-dimethyloct-6-enyl 4-methylpentanoate

C16H30O2 — CID 527284

IUPAC3,7-dimethyloct-6-enyl 4-methylpentanoate
SMILESCC(C)=CCCC(C)CCOC(=O)CCC(C)C
InChIInChI=1S/C16H30O2/c1-13(2)7-6-8-15(5)11-12-18-16(17)10-9-14(3)4/h7,14-15H,6,8-12H2,1-5H3
InChIKeyGABKAFYIQCMTDH-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.74
Rot. Bonds9

About 3,7-dimethyloct-6-enyl 4-methylpentanoate

3,7-dimethyloct-6-enyl 4-methylpentanoate (PubChem CID 527284) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 4-methylpentanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 4-methylpentanoate
PubChem CID527284
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name3,7-dimethyloct-6-enyl 4-methylpentanoate
SMILESCC(C)=CCCC(C)CCOC(=O)CCC(C)C
InChIInChI=1S/C16H30O2/c1-13(2)7-6-8-15(5)11-12-18-16(17)10-9-14(3)4/h7,14-15H,6,8-12H2,1-5H3
InChIKeyGABKAFYIQCMTDH-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 4-methylpentanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 4-methylpentanoate (CID 527284) is 3,7-dimethyloct-6-enyl 4-methylpentanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 4-methylpentanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 4-methylpentanoate is CC(C)=CCCC(C)CCOC(=O)CCC(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 4-methylpentanoate?
The InChIKey is GABKAFYIQCMTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-13(2)7-6-8-15(5)11-12-18-16(17)10-9-14(3)4/h7,14-15H,6,8-12H2,1-5H3.
What are the key properties of 3,7-dimethyloct-6-enyl 4-methylpentanoate?
3,7-dimethyloct-6-enyl 4-methylpentanoate has a molecular weight of 254.41 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 4-methylpentanoate is sourced from PubChem (CID 527284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).