Lavandulyl butyrate

C14H24O2 — CID 88025427

IUPAC(5-methyl-2-prop-1-en-2-ylhex-4-enyl) butanoate
SMILESCCCC(=O)OCC(CC=C(C)C)C(=C)C
InChIInChI=1S/C14H24O2/c1-6-7-14(15)16-10-13(12(4)5)9-8-11(2)3/h8,13H,4,6-7,9-10H2,1-3,5H3
InChIKeyROJSUZRYGHOLJL-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.40
Rot. Bonds8

About Lavandulyl butyrate

Lavandulyl butyrate (PubChem CID 88025427) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (5-methyl-2-prop-1-en-2-ylhex-4-enyl) butanoate.

Molecular Properties

Compound NameLavandulyl butyrate
PubChem CID88025427
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(5-methyl-2-prop-1-en-2-ylhex-4-enyl) butanoate
SMILESCCCC(=O)OCC(CC=C(C)C)C(=C)C
InChIInChI=1S/C14H24O2/c1-6-7-14(15)16-10-13(12(4)5)9-8-11(2)3/h8,13H,4,6-7,9-10H2,1-3,5H3
InChIKeyROJSUZRYGHOLJL-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity260

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.40
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 Lavandulyl butyrate?
The IUPAC name of Lavandulyl butyrate (CID 88025427) is (5-methyl-2-prop-1-en-2-ylhex-4-enyl) butanoate.
What is the SMILES notation for Lavandulyl butyrate?
The canonical SMILES for Lavandulyl butyrate is CCCC(=O)OCC(CC=C(C)C)C(=C)C.
What is the InChIKey of Lavandulyl butyrate?
The InChIKey is ROJSUZRYGHOLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-7-14(15)16-10-13(12(4)5)9-8-11(2)3/h8,13H,4,6-7,9-10H2,1-3,5H3.
What are the key properties of Lavandulyl butyrate?
Lavandulyl butyrate has a molecular weight of 224.34 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Lavandulyl butyrate is sourced from PubChem (CID 88025427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).