3-hydroxy-2-methylhept-6-enal

C8H14O2 — CID 15601022

IUPAC3-hydroxy-2-methylhept-6-enal
SMILESC=CCCC(O)C(C)C=O
InChIInChI=1S/C8H14O2/c1-3-4-5-8(10)7(2)6-9/h3,6-8,10H,1,4-5H2,2H3
InChIKeyWJGRUAIGRQVMOA-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds5

About 3-hydroxy-2-methylhept-6-enal

3-hydroxy-2-methylhept-6-enal (PubChem CID 15601022) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-hydroxy-2-methylhept-6-enal.

Molecular Properties

Compound Name3-hydroxy-2-methylhept-6-enal
PubChem CID15601022
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-hydroxy-2-methylhept-6-enal
SMILESC=CCCC(O)C(C)C=O
InChIInChI=1S/C8H14O2/c1-3-4-5-8(10)7(2)6-9/h3,6-8,10H,1,4-5H2,2H3
InChIKeyWJGRUAIGRQVMOA-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-methylhept-6-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-hept-6-ene-2,3-diol
CID 102384670
2-methyloct-7-ene-3,4-diol
CID 103456684
(2S,3R)-3-hydroxy-2-methyloctanal
CID 134965378
3-hydroxy-2-methyldecanal
CID 87290911
(5R,6S)-dec-1-ene-5,6-diol
CID 10511398
(5R,6R)-dec-1-ene-5,6-diol
CID 10844929
(2S,3S)-3-methylhept-6-ene-1,2-diol
CID 102243304
ethyl (3R)-2,3-dihydroxyhept-6-enoate
CID 87766158
(4S)-4-amino-3-hydroxyoct-7-en-2-one
CID 148867411
(3S,4S)-3-phenylocta-1,7-dien-4-ol
CID 101442843
bis(buta-1,3-diene);5-methylhex-1-ene
CID 174724270
(3S,4S)-3-hydroxy-4-methyl-5-oxopentanamide
CID 121479436

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylhept-6-enal?
The IUPAC name of 3-hydroxy-2-methylhept-6-enal (CID 15601022) is 3-hydroxy-2-methylhept-6-enal.
What is the SMILES notation for 3-hydroxy-2-methylhept-6-enal?
The canonical SMILES for 3-hydroxy-2-methylhept-6-enal is C=CCCC(O)C(C)C=O.
What is the InChIKey of 3-hydroxy-2-methylhept-6-enal?
The InChIKey is WJGRUAIGRQVMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-8(10)7(2)6-9/h3,6-8,10H,1,4-5H2,2H3.
What are the key properties of 3-hydroxy-2-methylhept-6-enal?
3-hydroxy-2-methylhept-6-enal has a molecular weight of 142.20 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylhept-6-enal is sourced from PubChem (CID 15601022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).