7-methyl-3-oxooct-5-enal

C9H14O2 — CID 90701837

IUPAC7-methyl-3-oxooct-5-enal
SMILESCC(C)C=CCC(=O)CC=O
InChIInChI=1S/C9H14O2/c1-8(2)4-3-5-9(11)6-7-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyYWWBOTHZHWNVNA-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.75
Rot. Bonds5

About 7-methyl-3-oxooct-5-enal

7-methyl-3-oxooct-5-enal (PubChem CID 90701837) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 7-methyl-3-oxooct-5-enal.

Molecular Properties

Compound Name7-methyl-3-oxooct-5-enal
PubChem CID90701837
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name7-methyl-3-oxooct-5-enal
SMILESCC(C)C=CCC(=O)CC=O
InChIInChI=1S/C9H14O2/c1-8(2)4-3-5-9(11)6-7-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyYWWBOTHZHWNVNA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-methylhept-4-en-2-one
CID 57170951
2,7-dimethyloct-5-en-3-one
CID 76678559
methyl (Z)-5-methylhex-3-enoate
CID 117268010
5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hex-3-en-1-one
CID 160699971
(E)-4-methylpent-2-en-1-ol
CID 5362786
(Z)-6-methylhept-4-enoic acid
CID 55298227
(2E,5E)-3,7-dimethylocta-2,5-dien-1-ol
CID 152758183
6,10-dimethylundeca-1,8-dien-4-one
CID 71331360
4-chloro-3-oxopentanal
CID 87595781
(Z)-6-methylhept-4-en-1-ol
CID 13494537
3,4-dioxohexanedial
CID 123634764
butan-2-yl 3-oxopropanoate
CID 91092014

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-oxooct-5-enal?
The IUPAC name of 7-methyl-3-oxooct-5-enal (CID 90701837) is 7-methyl-3-oxooct-5-enal.
What is the SMILES notation for 7-methyl-3-oxooct-5-enal?
The canonical SMILES for 7-methyl-3-oxooct-5-enal is CC(C)C=CCC(=O)CC=O.
What is the InChIKey of 7-methyl-3-oxooct-5-enal?
The InChIKey is YWWBOTHZHWNVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(2)4-3-5-9(11)6-7-10/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 7-methyl-3-oxooct-5-enal?
7-methyl-3-oxooct-5-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-3-oxooct-5-enal is sourced from PubChem (CID 90701837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).