3-methyl-2-propan-2-ylidenehexa-3,5-dienal

C10H14O — CID 562478

IUPAC3-methyl-2-propan-2-ylidenehexa-3,5-dienal
SMILESC=CC=C(C)C(C=O)=C(C)C
InChIInChI=1S/C10H14O/c1-5-6-9(4)10(7-11)8(2)3/h5-7H,1H2,2-4H3
InChIKeyNIEPGDUXTWPJLS-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.65
Rot. Bonds3

About 3-methyl-2-propan-2-ylidenehexa-3,5-dienal

3-methyl-2-propan-2-ylidenehexa-3,5-dienal (PubChem CID 562478) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-methyl-2-propan-2-ylidenehexa-3,5-dienal.

Molecular Properties

Compound Name3-methyl-2-propan-2-ylidenehexa-3,5-dienal
PubChem CID562478
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name3-methyl-2-propan-2-ylidenehexa-3,5-dienal
SMILESC=CC=C(C)C(C=O)=C(C)C
InChIInChI=1S/C10H14O/c1-5-6-9(4)10(7-11)8(2)3/h5-7H,1H2,2-4H3
InChIKeyNIEPGDUXTWPJLS-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propan-2-ylidenehexa-3,5-dienal?
The IUPAC name of 3-methyl-2-propan-2-ylidenehexa-3,5-dienal (CID 562478) is 3-methyl-2-propan-2-ylidenehexa-3,5-dienal.
What is the SMILES notation for 3-methyl-2-propan-2-ylidenehexa-3,5-dienal?
The canonical SMILES for 3-methyl-2-propan-2-ylidenehexa-3,5-dienal is C=CC=C(C)C(C=O)=C(C)C.
What is the InChIKey of 3-methyl-2-propan-2-ylidenehexa-3,5-dienal?
The InChIKey is NIEPGDUXTWPJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-5-6-9(4)10(7-11)8(2)3/h5-7H,1H2,2-4H3.
What are the key properties of 3-methyl-2-propan-2-ylidenehexa-3,5-dienal?
3-methyl-2-propan-2-ylidenehexa-3,5-dienal has a molecular weight of 150.22 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-ylidenehexa-3,5-dienal is sourced from PubChem (CID 562478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).