2-propan-2-ylhexa-2,5-dienal

C9H14O — CID 54147829

IUPAC2-propan-2-ylhexa-2,5-dienal
SMILESC=CCC=C(C=O)C(C)C
InChIInChI=1S/C9H14O/c1-4-5-6-9(7-10)8(2)3/h4,6-8H,1,5H2,2-3H3
InChIKeyOFPZTOKPFAZUMC-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.34
Rot. Bonds4

About 2-propan-2-ylhexa-2,5-dienal

2-propan-2-ylhexa-2,5-dienal (PubChem CID 54147829) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-propan-2-ylhexa-2,5-dienal.

Molecular Properties

Compound Name2-propan-2-ylhexa-2,5-dienal
PubChem CID54147829
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2-propan-2-ylhexa-2,5-dienal
SMILESC=CCC=C(C=O)C(C)C
InChIInChI=1S/C9H14O/c1-4-5-6-9(7-10)8(2)3/h4,6-8H,1,5H2,2-3H3
InChIKeyOFPZTOKPFAZUMC-UHFFFAOYSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-ylbut-2-enal
CID 54145685
(2Z)-hexa-2,5-dien-2-ol
CID 102117953
(Z)-4-methyl-2-propan-2-ylhex-2-enal
CID 18325953
(4E,7E)-5,6,7-trimethylnona-1,4,7-triene
CID 20695263
5-bromohexa-1,4-diene
CID 173459747
3-methylhepta-1,3,6-triene
CID 71444747
(4E)-5-methyl-6-nitrosohexa-1,4-diene
CID 163730975
5,6-dimethyldeca-1,4,8-triene
CID 59970929
(2R)-2-propan-2-ylpent-4-enal
CID 44521428
(2Z,4Z)-5-(methylamino)-2-propan-2-ylpenta-2,4-dienal
CID 131980383
(2Z)-N,3-di(propan-2-yl)penta-2,4-dien-1-amine
CID 166807119
4-ethenylocta-2,4,7-trienal
CID 123696871

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylhexa-2,5-dienal?
The IUPAC name of 2-propan-2-ylhexa-2,5-dienal (CID 54147829) is 2-propan-2-ylhexa-2,5-dienal.
What is the SMILES notation for 2-propan-2-ylhexa-2,5-dienal?
The canonical SMILES for 2-propan-2-ylhexa-2,5-dienal is C=CCC=C(C=O)C(C)C.
What is the InChIKey of 2-propan-2-ylhexa-2,5-dienal?
The InChIKey is OFPZTOKPFAZUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-4-5-6-9(7-10)8(2)3/h4,6-8H,1,5H2,2-3H3.
What are the key properties of 2-propan-2-ylhexa-2,5-dienal?
2-propan-2-ylhexa-2,5-dienal has a molecular weight of 138.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylhexa-2,5-dienal is sourced from PubChem (CID 54147829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).