3-hydroxy-2-methyloct-7-enal

C9H16O2 — CID 139996370

IUPAC3-hydroxy-2-methyloct-7-enal
SMILESC=CCCCC(O)C(C)C=O
InChIInChI=1S/C9H16O2/c1-3-4-5-6-9(11)8(2)7-10/h3,7-9,11H,1,4-6H2,2H3
InChIKeyKCVIMKMMKWBULI-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds6

About 3-hydroxy-2-methyloct-7-enal

3-hydroxy-2-methyloct-7-enal (PubChem CID 139996370) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-hydroxy-2-methyloct-7-enal.

Molecular Properties

Compound Name3-hydroxy-2-methyloct-7-enal
PubChem CID139996370
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-hydroxy-2-methyloct-7-enal
SMILESC=CCCCC(O)C(C)C=O
InChIInChI=1S/C9H16O2/c1-3-4-5-6-9(11)8(2)7-10/h3,7-9,11H,1,4-6H2,2H3
InChIKeyKCVIMKMMKWBULI-UHFFFAOYSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
CID 50902687
(2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid
CID 11788698
(2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid
CID 24754786
(1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one
CID 25208181
(1R)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one
CID 145945168
CID 176439532
CID 176439532
(3R,6S)-3-Hydroxy-6-methyl-7-octenoic acid
CID 101624436
2-Ethenyl-3-hydroxyheptanoic acid
CID 12117825
3-Hydroxy-2-methylhept-6-enal
CID 15601022
3-Hydroxy-2-methyltridec-12-enoic acid
CID 19846355
3-Hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal
CID 53659099
(E,2S,3R,4R)-2-ethyl-3-hydroxy-4-methyloct-6-enal
CID 57915786

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyloct-7-enal?
The IUPAC name of 3-hydroxy-2-methyloct-7-enal (CID 139996370) is 3-hydroxy-2-methyloct-7-enal.
What is the SMILES notation for 3-hydroxy-2-methyloct-7-enal?
The canonical SMILES for 3-hydroxy-2-methyloct-7-enal is C=CCCCC(O)C(C)C=O.
What is the InChIKey of 3-hydroxy-2-methyloct-7-enal?
The InChIKey is KCVIMKMMKWBULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-5-6-9(11)8(2)7-10/h3,7-9,11H,1,4-6H2,2H3.
What are the key properties of 3-hydroxy-2-methyloct-7-enal?
3-hydroxy-2-methyloct-7-enal has a molecular weight of 156.22 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyloct-7-enal is sourced from PubChem (CID 139996370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).