3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal

C12H24O3 — CID 123167680

IUPAC3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal
SMILESCCC(CC(C)(CC)C(C=O)CO)OC
InChIInChI=1S/C12H24O3/c1-5-11(15-4)7-12(3,6-2)10(8-13)9-14/h8,10-11,14H,5-7,9H2,1-4H3
InChIKeyIJMSWJMAQBNLDE-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.03
Rot. Bonds8

About 3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal

3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal (PubChem CID 123167680) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal.

Molecular Properties

Compound Name3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal
PubChem CID123167680
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal
SMILESCCC(CC(C)(CC)C(C=O)CO)OC
InChIInChI=1S/C12H24O3/c1-5-11(15-4)7-12(3,6-2)10(8-13)9-14/h8,10-11,14H,5-7,9H2,1-4H3
InChIKeyIJMSWJMAQBNLDE-UHFFFAOYSA-N
XLogP2.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal 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

ethane;2-methoxybutan-1-ol
CID 174440725
2-ethyl-3,3-dimethylpentanal
CID 172617213
(2R)-3-hydroxy-2-pentan-3-yloxypropanal
CID 46217240
4,4-dimethyl-2-(trifluoromethyl)pentanal
CID 174539510
4-methoxy-2-methyl-2-propan-2-yloxyhexane
CID 123678820
2-(trichloromethyl)butanal
CID 11019634
5-methoxy-7,7-dimethylnon-2-en-1-ol
CID 123384479
(3-hydroxy-2-methoxypropyl) 2,2-dimethylbutanoate
CID 134215746
3,5-diethyl-3,5-dimethylheptan-4-ol
CID 58905143
4-ethyl-2,2-dimethylhexane;peroxyformic acid
CID 175131115
(2S)-2-ethoxybutan-1-ol
CID 89167253
2-methoxy-N-(2-methoxybutyl)butan-1-amine
CID 87913992

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal?
The IUPAC name of 3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal (CID 123167680) is 3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal.
What is the SMILES notation for 3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal?
The canonical SMILES for 3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal is CCC(CC(C)(CC)C(C=O)CO)OC.
What is the InChIKey of 3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal?
The InChIKey is IJMSWJMAQBNLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-11(15-4)7-12(3,6-2)10(8-13)9-14/h8,10-11,14H,5-7,9H2,1-4H3.
What are the key properties of 3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal?
3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal has a molecular weight of 216.32 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal is sourced from PubChem (CID 123167680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).