5,5-dimethoxy-2,4-dimethylpent-2-enal

C9H16O3 — CID 54143476

IUPAC5,5-dimethoxy-2,4-dimethylpent-2-enal
SMILESCOC(OC)C(C)C=C(C)C=O
InChIInChI=1S/C9H16O3/c1-7(6-10)5-8(2)9(11-3)12-4/h5-6,8-9H,1-4H3
InChIKeyBEQZNGQRAOBHJT-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.39
Rot. Bonds5

About 5,5-dimethoxy-2,4-dimethylpent-2-enal

5,5-dimethoxy-2,4-dimethylpent-2-enal (PubChem CID 54143476) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5,5-dimethoxy-2,4-dimethylpent-2-enal.

Molecular Properties

Compound Name5,5-dimethoxy-2,4-dimethylpent-2-enal
PubChem CID54143476
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5,5-dimethoxy-2,4-dimethylpent-2-enal
SMILESCOC(OC)C(C)C=C(C)C=O
InChIInChI=1S/C9H16O3/c1-7(6-10)5-8(2)9(11-3)12-4/h5-6,8-9H,1-4H3
InChIKeyBEQZNGQRAOBHJT-UHFFFAOYSA-N
XLogP1.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,5-dimethoxy-2,4-dimethylpent-2-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

(E)-5,5-diethoxy-3-methylpent-2-enal
CID 5324026
(2E)-5,5-diethoxy-2-pentenal
CID 10511392
(E)-5,5-diethoxy-2-methylpent-2-enal
CID 15374332
5,5-Diethoxypent-2-enal
CID 71353644
methyl (E)-2,4-dimethyl-5-oxopent-3-enoate
CID 25022841
(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal
CID 44521255
methyl (Z,2R)-2,4-dimethyl-5-oxopent-3-enoate
CID 155936160
(Z)-5,5-diethoxy-3-methylpent-2-enal
CID 5324027
(E)-5,5-dimethoxy-3-methylpent-2-enal
CID 13917063
5,5-Diethoxy-3-methyl-2-pentenal
CID 53767196
5,5-Dimethoxy-3-methylpent-2-enal
CID 54230990
(E)-5-(1-ethoxyethoxy)pent-2-enal
CID 87556037

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxy-2,4-dimethylpent-2-enal?
The IUPAC name of 5,5-dimethoxy-2,4-dimethylpent-2-enal (CID 54143476) is 5,5-dimethoxy-2,4-dimethylpent-2-enal.
What is the SMILES notation for 5,5-dimethoxy-2,4-dimethylpent-2-enal?
The canonical SMILES for 5,5-dimethoxy-2,4-dimethylpent-2-enal is COC(OC)C(C)C=C(C)C=O.
What is the InChIKey of 5,5-dimethoxy-2,4-dimethylpent-2-enal?
The InChIKey is BEQZNGQRAOBHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(6-10)5-8(2)9(11-3)12-4/h5-6,8-9H,1-4H3.
What are the key properties of 5,5-dimethoxy-2,4-dimethylpent-2-enal?
5,5-dimethoxy-2,4-dimethylpent-2-enal has a molecular weight of 172.22 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxy-2,4-dimethylpent-2-enal is sourced from PubChem (CID 54143476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).