3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate

C17H30O2 — CID 89417553

IUPAC3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCCC(C)C(C)(CC)OC(=O)C(C=C(C)C)=C(C)C
InChIInChI=1S/C17H30O2/c1-9-14(7)17(8,10-2)19-16(18)15(13(5)6)11-12(3)4/h11,14H,9-10H2,1-8H3
InChIKeyCLUYAGDEOXTZPK-UHFFFAOYSA-N
MW266.42 g/mol
LogP5.05
Rot. Bonds6

About 3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate

3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate (PubChem CID 89417553) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate.

Molecular Properties

Compound Name3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate
PubChem CID89417553
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCCC(C)C(C)(CC)OC(=O)C(C=C(C)C)=C(C)C
InChIInChI=1S/C17H30O2/c1-9-14(7)17(8,10-2)19-16(18)15(13(5)6)11-12(3)4/h11,14H,9-10H2,1-8H3
InChIKeyCLUYAGDEOXTZPK-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate?
The IUPAC name of 3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate (CID 89417553) is 3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate.
What is the SMILES notation for 3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate?
The canonical SMILES for 3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate is CCC(C)C(C)(CC)OC(=O)C(C=C(C)C)=C(C)C.
What is the InChIKey of 3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate?
The InChIKey is CLUYAGDEOXTZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-9-14(7)17(8,10-2)19-16(18)15(13(5)6)11-12(3)4/h11,14H,9-10H2,1-8H3.
What are the key properties of 3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate?
3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate has a molecular weight of 266.42 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate is sourced from PubChem (CID 89417553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).