(3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one

C11H20O3 — CID 87458254

IUPAC(3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one
SMILESCCCC/C(=C/C(OC)OC)C(C)=O
InChIInChI=1S/C11H20O3/c1-5-6-7-10(9(2)12)8-11(13-3)14-4/h8,11H,5-7H2,1-4H3/b10-8-
InChIKeyJFPNPWIWBYYMSK-NTMALXAHSA-N
MW200.28 g/mol
LogP2.31
Rot. Bonds7

About (3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one

(3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one (PubChem CID 87458254) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one.

Molecular Properties

Compound Name(3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one
PubChem CID87458254
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one
SMILESCCCC/C(=C/C(OC)OC)C(C)=O
InChIInChI=1S/C11H20O3/c1-5-6-7-10(9(2)12)8-11(13-3)14-4/h8,11H,5-7H2,1-4H3/b10-8-
InChIKeyJFPNPWIWBYYMSK-NTMALXAHSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,1-dimethoxy-3-methylhept-2-ene
CID 13244487
(E)-3-ethyl-1,1-dimethoxyhept-2-ene
CID 11052356
5,5-dimethoxy-3-methylpent-3-en-2-one
CID 154128160
ethyl 2-acetyl-4-methyltridec-3-enoate
CID 142358054
(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
CID 87276147
1,1-dimethoxyheptan-3-one
CID 10397274
(E)-3-acetyltridec-2-enoic acid
CID 87707693
(E)-5-hydroxy-3-methylnon-3-en-2-one
CID 87291141
2-butyl-4-methyl-5-methylidenehex-2-enedioic acid
CID 87072753
methyl (Z)-2-butylhept-2-enoate
CID 11550182
methyl 2-(1-aminoethylidene)hexanoate
CID 173062965
2-methyl-3-oxoheptanal
CID 89327816

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one?
The IUPAC name of (3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one (CID 87458254) is (3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one.
What is the SMILES notation for (3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one?
The canonical SMILES for (3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one is CCCC/C(=C/C(OC)OC)C(C)=O.
What is the InChIKey of (3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one?
The InChIKey is JFPNPWIWBYYMSK-NTMALXAHSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-6-7-10(9(2)12)8-11(13-3)14-4/h8,11H,5-7H2,1-4H3/b10-8-.
What are the key properties of (3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one?
(3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one is sourced from PubChem (CID 87458254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).