5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate

C15H26O2 — CID 71349943

IUPAC(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(CC=C(C)C)C(=C)C
InChIInChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h8,13-14H,4,7,9-10H2,1-3,5-6H3
InChIKeyWBUQEUATHWMFQO-UHFFFAOYSA-N
MW238.37 g/mol
LogP5.00
Rot. Bonds8

About 5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate

5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate (PubChem CID 71349943) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2-methylbutanoate.

Molecular Properties

Compound Name5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate
PubChem CID71349943
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(CC=C(C)C)C(=C)C
InChIInChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h8,13-14H,4,7,9-10H2,1-3,5-6H3
InChIKeyWBUQEUATHWMFQO-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity285

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 55.00
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 propionate
CID 8834
Citronellyl butyrate
CID 8835
3-Hexenyl 2-methylbutyrate, (3Z)-
CID 5365069
3-Hexenyl isovalerate, (3Z)-
CID 5367681
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Citronellyl isobutyrate
CID 60985
Geranyl isovalerate
CID 5362830
Citronellyl valerate
CID 61416
3-Hexenyl 2-methylbutyrate
CID 61467
Butanoic acid, 3-methyl-, 3-hexenyl ester
CID 37065

Frequently Asked Questions

What is the IUPAC name of 5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate?
The IUPAC name of 5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate (CID 71349943) is (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2-methylbutanoate.
What is the SMILES notation for 5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate?
The canonical SMILES for 5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate is CCC(C)C(=O)OCC(CC=C(C)C)C(=C)C.
What is the InChIKey of 5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate?
The InChIKey is WBUQEUATHWMFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h8,13-14H,4,7,9-10H2,1-3,5-6H3.
What are the key properties of 5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate?
5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate is sourced from PubChem (CID 71349943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).