3,7-dimethyloct-6-enyl 2-methylbutanoate

C15H28O2 — CID 3020680

IUPAC3,7-dimethyloct-6-enyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C15H28O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,13-14H,6-7,9-11H2,1-5H3
InChIKeyVLUIZCDJJSDSKM-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.35
Rot. Bonds8

About 3,7-dimethyloct-6-enyl 2-methylbutanoate

3,7-dimethyloct-6-enyl 2-methylbutanoate (PubChem CID 3020680) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-methylbutanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-methylbutanoate
PubChem CID3020680
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3,7-dimethyloct-6-enyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C15H28O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,13-14H,6-7,9-11H2,1-5H3
InChIKeyVLUIZCDJJSDSKM-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.35
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

Citronellyl Acetate
CID 9017
Citronellyl formate
CID 7778
Citronellyl tiglate
CID 6386037
Citronellyl propionate
CID 8834
Citronellyl butyrate
CID 8835
Ethyl chrysanthemate
CID 7334
Methyl rhodinolate
CID 61290
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
1-p-Menthen-9-yl acetate
CID 527144
Citronellyl isobutyrate
CID 60985
alpha-Terpinyl butyrate
CID 578423
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 2-methylbutanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-methylbutanoate (CID 3020680) is 3,7-dimethyloct-6-enyl 2-methylbutanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-methylbutanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-methylbutanoate is CCC(C)C(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-methylbutanoate?
The InChIKey is VLUIZCDJJSDSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,13-14H,6-7,9-11H2,1-5H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-methylbutanoate?
3,7-dimethyloct-6-enyl 2-methylbutanoate has a molecular weight of 240.39 g/mol, XLogP of 4.35, 8 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 2-methylbutanoate is sourced from PubChem (CID 3020680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).