7-methyl-6-oxooct-4-enal

C9H14O2 — CID 131863005

IUPAC7-methyl-6-oxooct-4-enal
SMILESCC(C)C(=O)C=CCCC=O
InChIInChI=1S/C9H14O2/c1-8(2)9(11)6-4-3-5-7-10/h4,6-8H,3,5H2,1-2H3
InChIKeyNXRPDPZDXHRHOY-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.75
Rot. Bonds5

About 7-methyl-6-oxooct-4-enal

7-methyl-6-oxooct-4-enal (PubChem CID 131863005) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 7-methyl-6-oxooct-4-enal.

Molecular Properties

Compound Name7-methyl-6-oxooct-4-enal
PubChem CID131863005
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name7-methyl-6-oxooct-4-enal
SMILESCC(C)C(=O)C=CCCC=O
InChIInChI=1S/C9H14O2/c1-8(2)9(11)6-4-3-5-7-10/h4,6-8H,3,5H2,1-2H3
InChIKeyNXRPDPZDXHRHOY-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-methyl-6-oxooct-4-enoic acid
CID 176584292
(E)-6-bromo-2-methylhex-4-en-3-one;ethane
CID 168909812
methyl (E)-6-oxohex-2-enoate
CID 11804854
(E)-6-(2-hydroxyethylamino)-2-methylhex-4-en-3-one
CID 135183413
(E)-oct-4-enedial
CID 5283333
tert-butyl (E)-9-methyl-8-oxodec-6-enoate
CID 157137993
(E)-6-fluoro-6-hydroxy-2-methylhex-4-en-3-one
CID 167020829
(E)-6-oxopentadec-4-enal
CID 10988341
(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one
CID 161106625
(Z)-5-hydroxypent-4-enal
CID 142394986
5-hydroxypent-4-enal
CID 174674812
4-but-1-enyl-5-oxododec-6-enal
CID 123320001

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-oxooct-4-enal?
The IUPAC name of 7-methyl-6-oxooct-4-enal (CID 131863005) is 7-methyl-6-oxooct-4-enal.
What is the SMILES notation for 7-methyl-6-oxooct-4-enal?
The canonical SMILES for 7-methyl-6-oxooct-4-enal is CC(C)C(=O)C=CCCC=O.
What is the InChIKey of 7-methyl-6-oxooct-4-enal?
The InChIKey is NXRPDPZDXHRHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(2)9(11)6-4-3-5-7-10/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 7-methyl-6-oxooct-4-enal?
7-methyl-6-oxooct-4-enal has a molecular weight of 154.21 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-oxooct-4-enal is sourced from PubChem (CID 131863005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).