(3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one

C12H22O6 — CID 15677927

IUPAC(3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one
SMILESCOC(CCC(=O)/C(=C\O)CC(OC)OC)OC
InChIInChI=1S/C12H22O6/c1-15-11(16-2)6-5-10(14)9(8-13)7-12(17-3)18-4/h8,11-13H,5-7H2,1-4H3/b9-8-
InChIKeyMIAPANWAAQOKHT-HJWRWDBZSA-N
MW262.30 g/mol
LogP1.41
Rot. Bonds10

About (3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one

(3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one (PubChem CID 15677927) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one.

Molecular Properties

Compound Name(3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one
PubChem CID15677927
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name(3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one
SMILESCOC(CCC(=O)/C(=C\O)CC(OC)OC)OC
InChIInChI=1S/C12H22O6/c1-15-11(16-2)6-5-10(14)9(8-13)7-12(17-3)18-4/h8,11-13H,5-7H2,1-4H3/b9-8-
InChIKeyMIAPANWAAQOKHT-HJWRWDBZSA-N
XLogP1.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one 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-(hydroxymethylidene)-4,4-dimethoxybutanamide
CID 142475817
5,5-dimethoxypentane-2,3-dione
CID 104539617
1,1-dimethoxyheptan-3-one
CID 10397274
7,7-dimethoxyheptanamide
CID 134986076
1,1-dimethoxy-8-methylnon-7-en-4-one
CID 13308241
(Z)-3-iodo-6,6-dimethoxyhex-2-en-1-ol
CID 25129059
(2S)-2-amino-6,6-dimethoxy-3-oxohexanoic acid
CID 139917802
2-(3,3-dimethoxypropyl)propanedioic acid
CID 88660648
(Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal
CID 11822796
9,9-dimethoxy-6-methylnonan-2-one
CID 14103320
disodium;7,7-dimethoxy-1-phosphonatoheptan-2-one
CID 88794857
(E)-1,5,5-trimethoxypent-1-en-3-one
CID 23144803

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one?
The IUPAC name of (3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one (CID 15677927) is (3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one.
What is the SMILES notation for (3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one?
The canonical SMILES for (3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one is COC(CCC(=O)/C(=C\O)CC(OC)OC)OC.
What is the InChIKey of (3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one?
The InChIKey is MIAPANWAAQOKHT-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H22O6/c1-15-11(16-2)6-5-10(14)9(8-13)7-12(17-3)18-4/h8,11-13H,5-7H2,1-4H3/b9-8-.
What are the key properties of (3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one?
(3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one has a molecular weight of 262.30 g/mol, XLogP of 1.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(hydroxymethylidene)-1,1,7,7-tetramethoxyheptan-4-one is sourced from PubChem (CID 15677927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).