4-methylpentyl (E)-8-methylnon-6-enoate

C16H30O2 — CID 91691565

IUPAC4-methylpentyl (E)-8-methylnon-6-enoate
SMILESCC(C)/C=C/CCCCC(=O)OCCCC(C)C
InChIInChI=1S/C16H30O2/c1-14(2)10-7-5-6-8-12-16(17)18-13-9-11-15(3)4/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3/b10-7+
InChIKeyOVYHDLFPFWJOMW-JXMROGBWSA-N
MW254.41 g/mol
LogP4.74
Rot. Bonds10

About 4-methylpentyl (E)-8-methylnon-6-enoate

4-methylpentyl (E)-8-methylnon-6-enoate (PubChem CID 91691565) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 4-methylpentyl (E)-8-methylnon-6-enoate.

Molecular Properties

Compound Name4-methylpentyl (E)-8-methylnon-6-enoate
PubChem CID91691565
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name4-methylpentyl (E)-8-methylnon-6-enoate
SMILESCC(C)/C=C/CCCCC(=O)OCCCC(C)C
InChIInChI=1S/C16H30O2/c1-14(2)10-7-5-6-8-12-16(17)18-13-9-11-15(3)4/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3/b10-7+
InChIKeyOVYHDLFPFWJOMW-JXMROGBWSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Citronellyl propionate
CID 8834
Citronellyl butyrate
CID 8835
3-Hexenyl hexanoate, (3Z)-
CID 5352543
Methyl rhodinolate
CID 61290
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl isobutyrate
CID 60985
3-Hexenyl hexanoate, (3E)-
CID 5352975
Ethyl arachidonate
CID 5367369
Citronellyl valerate
CID 61416
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl (E)-8-methylnon-6-enoate?
The IUPAC name of 4-methylpentyl (E)-8-methylnon-6-enoate (CID 91691565) is 4-methylpentyl (E)-8-methylnon-6-enoate.
What is the SMILES notation for 4-methylpentyl (E)-8-methylnon-6-enoate?
The canonical SMILES for 4-methylpentyl (E)-8-methylnon-6-enoate is CC(C)/C=C/CCCCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl (E)-8-methylnon-6-enoate?
The InChIKey is OVYHDLFPFWJOMW-JXMROGBWSA-N. The full InChI is InChI=1S/C16H30O2/c1-14(2)10-7-5-6-8-12-16(17)18-13-9-11-15(3)4/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3/b10-7+.
What are the key properties of 4-methylpentyl (E)-8-methylnon-6-enoate?
4-methylpentyl (E)-8-methylnon-6-enoate has a molecular weight of 254.41 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl (E)-8-methylnon-6-enoate is sourced from PubChem (CID 91691565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).