5-methylidene-4-propan-2-ylideneheptanal

C11H18O — CID 12585701

IUPAC5-methylidene-4-propan-2-ylideneheptanal
SMILESC=C(CC)C(CCC=O)=C(C)C
InChIInChI=1S/C11H18O/c1-5-10(4)11(9(2)3)7-6-8-12/h8H,4-7H2,1-3H3
InChIKeyZKZXQEYLDBHQPO-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.27
Rot. Bonds5

About 5-methylidene-4-propan-2-ylideneheptanal

5-methylidene-4-propan-2-ylideneheptanal (PubChem CID 12585701) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 5-methylidene-4-propan-2-ylideneheptanal.

Molecular Properties

Compound Name5-methylidene-4-propan-2-ylideneheptanal
PubChem CID12585701
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name5-methylidene-4-propan-2-ylideneheptanal
SMILESC=C(CC)C(CCC=O)=C(C)C
InChIInChI=1S/C11H18O/c1-5-10(4)11(9(2)3)7-6-8-12/h8H,4-7H2,1-3H3
InChIKeyZKZXQEYLDBHQPO-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methylideneheptanal
CID 130026370
4-methyl-3-prop-1-en-2-ylpent-3-enal
CID 11355515
4-oxohexanal;zirconium
CID 175550400
ethyl 4-oxobutanoate;2-methylprop-2-enoic acid
CID 175264095
ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate
CID 57338875
3-ethyl-2-methyl-4-methylidenedeca-2,6-diene
CID 123315593
2-methyl-5-methylideneoct-2-en-4-one
CID 123326322
5,6-dimethylhept-5-enal
CID 101258900
4-ethyl-5-methylhex-4-en-3-one
CID 130026658
2-methyl-4-methylidenehex-2-en-3-ol
CID 177162520
tert-butyl 2-methylidene-5-oxopentanoate
CID 177437390
(E)-6-methoxy-4-methylhex-4-enal
CID 59967277

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-4-propan-2-ylideneheptanal?
The IUPAC name of 5-methylidene-4-propan-2-ylideneheptanal (CID 12585701) is 5-methylidene-4-propan-2-ylideneheptanal.
What is the SMILES notation for 5-methylidene-4-propan-2-ylideneheptanal?
The canonical SMILES for 5-methylidene-4-propan-2-ylideneheptanal is C=C(CC)C(CCC=O)=C(C)C.
What is the InChIKey of 5-methylidene-4-propan-2-ylideneheptanal?
The InChIKey is ZKZXQEYLDBHQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-5-10(4)11(9(2)3)7-6-8-12/h8H,4-7H2,1-3H3.
What are the key properties of 5-methylidene-4-propan-2-ylideneheptanal?
5-methylidene-4-propan-2-ylideneheptanal has a molecular weight of 166.26 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-4-propan-2-ylideneheptanal is sourced from PubChem (CID 12585701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).