2,2-dimethoxy-5,5-dimethyl-3-oxohexanal

C10H18O4 — CID 88526122

IUPAC2,2-dimethoxy-5,5-dimethyl-3-oxohexanal
SMILESCOC(C=O)(OC)C(=O)CC(C)(C)C
InChIInChI=1S/C10H18O4/c1-9(2,3)6-8(12)10(7-11,13-4)14-5/h7H,6H2,1-5H3
InChIKeyZHTLPYFZCJRZSB-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.18
Rot. Bonds5

About 2,2-dimethoxy-5,5-dimethyl-3-oxohexanal

2,2-dimethoxy-5,5-dimethyl-3-oxohexanal (PubChem CID 88526122) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2,2-dimethoxy-5,5-dimethyl-3-oxohexanal.

Molecular Properties

Compound Name2,2-dimethoxy-5,5-dimethyl-3-oxohexanal
PubChem CID88526122
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2,2-dimethoxy-5,5-dimethyl-3-oxohexanal
SMILESCOC(C=O)(OC)C(=O)CC(C)(C)C
InChIInChI=1S/C10H18O4/c1-9(2,3)6-8(12)10(7-11,13-4)14-5/h7H,6H2,1-5H3
InChIKeyZHTLPYFZCJRZSB-UHFFFAOYSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethoxy-5,5-dimethyl-3-oxohexanal 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

2-methoxy-2,5,5-trimethylhexan-3-one
CID 159398814
methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol
CID 158142695
hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))
CID 139142532
3-methoxy-2-(methoxymethyl)-2-methylpropanal
CID 89202050
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
(2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal
CID 131408574
7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one
CID 89393611
2-methoxy-2,6,6-trimethylheptan-3-one
CID 79196927
(5,5-dimethyl-1,3-dioxohexan-2-yl) formate
CID 57155660
1-hydroxy-3-methoxy-3-methylbutan-2-one
CID 126974632
3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate
CID 54039379
CID 159178711
CID 159178711

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-5,5-dimethyl-3-oxohexanal?
The IUPAC name of 2,2-dimethoxy-5,5-dimethyl-3-oxohexanal (CID 88526122) is 2,2-dimethoxy-5,5-dimethyl-3-oxohexanal.
What is the SMILES notation for 2,2-dimethoxy-5,5-dimethyl-3-oxohexanal?
The canonical SMILES for 2,2-dimethoxy-5,5-dimethyl-3-oxohexanal is COC(C=O)(OC)C(=O)CC(C)(C)C.
What is the InChIKey of 2,2-dimethoxy-5,5-dimethyl-3-oxohexanal?
The InChIKey is ZHTLPYFZCJRZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-9(2,3)6-8(12)10(7-11,13-4)14-5/h7H,6H2,1-5H3.
What are the key properties of 2,2-dimethoxy-5,5-dimethyl-3-oxohexanal?
2,2-dimethoxy-5,5-dimethyl-3-oxohexanal has a molecular weight of 202.25 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-5,5-dimethyl-3-oxohexanal is sourced from PubChem (CID 88526122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).