3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate

C14H22O3 — CID 140998264

IUPAC3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)C(=O)CC
InChIInChI=1S/C14H22O3/c1-6-12(15)13(16)17-14(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
InChIKeySEFYHTNUZYVRRU-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.20
Rot. Bonds7

About 3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate

3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate (PubChem CID 140998264) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate
PubChem CID140998264
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)C(=O)CC
InChIInChI=1S/C14H22O3/c1-6-12(15)13(16)17-14(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
InChIKeySEFYHTNUZYVRRU-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Linalyl Acetate
CID 8294
Linalyl isobutyrate
CID 6532
Linalyl propionate
CID 61098
Linalyl isovalerate
CID 240119
Linalyl butyrate
CID 62321
Linalyl valerate
CID 112045
Nerolidyl acetate
CID 5363426
1,6-Nonadien-3-ol, 3,7-dimethyl-, 3-acetate
CID 6434672
Linalyl acetate, (-)-
CID 442474
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-acetate, (3S,6Z)-
CID 6434513
Propanoic acid, 2-methyl-, 1-ethenyl-1,5,9-trimethyl-4,8-decadien-1-yl ester
CID 5363453
Butanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
CID 112139

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate (CID 140998264) is 3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate is C=CC(C)(CCC=C(C)C)OC(=O)C(=O)CC.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate?
The InChIKey is SEFYHTNUZYVRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-6-12(15)13(16)17-14(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate?
3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate has a molecular weight of 238.33 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl 2-oxobutanoate is sourced from PubChem (CID 140998264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).