methyl (2Z)-2-(oxepan-2-ylidene)acetate

C9H14O3 — CID 13430116

IUPACmethyl (2Z)-2-(oxepan-2-ylidene)acetate
SMILESCOC(=O)/C=C1/CCCCCO1
InChIInChI=1S/C9H14O3/c1-11-9(10)7-8-5-3-2-4-6-12-8/h7H,2-6H2,1H3/b8-7-
InChIKeyHVPYSNCEKUMGMG-FPLPWBNLSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds1

About methyl (2Z)-2-(oxepan-2-ylidene)acetate

methyl (2Z)-2-(oxepan-2-ylidene)acetate (PubChem CID 13430116) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (2Z)-2-(oxepan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(oxepan-2-ylidene)acetate
PubChem CID13430116
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (2Z)-2-(oxepan-2-ylidene)acetate
SMILESCOC(=O)/C=C1/CCCCCO1
InChIInChI=1S/C9H14O3/c1-11-9(10)7-8-5-3-2-4-6-12-8/h7H,2-6H2,1H3/b8-7-
InChIKeyHVPYSNCEKUMGMG-FPLPWBNLSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-(oxolan-2-ylidene)acetate
CID 12999931
tert-butyl (2E)-2-(oxolan-2-ylidene)acetate
CID 13430113
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
methyl (2Z)-2-[(5S)-5-methyloxolan-2-ylidene]acetate
CID 12012875
methyl (2Z)-2-(8-benzyloxocan-2-ylidene)acetate
CID 15399312
methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate
CID 100936873
(1E)-1-(oxolan-2-ylidene)hexan-2-one
CID 10855887
methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate
CID 5355187
methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11161842
methyl 2-(4-cyclohexylcyclohexylidene)acetate
CID 118992205
methyl (2Z)-2-[(4E)-4-(2-methoxy-2-oxoethylidene)oxolan-3-ylidene]acetate
CID 177429398
oxepan-2-one;3-oxobutanoic acid
CID 175402969

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(oxepan-2-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(oxepan-2-ylidene)acetate (CID 13430116) is methyl (2Z)-2-(oxepan-2-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(oxepan-2-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(oxepan-2-ylidene)acetate is COC(=O)/C=C1/CCCCCO1.
What is the InChIKey of methyl (2Z)-2-(oxepan-2-ylidene)acetate?
The InChIKey is HVPYSNCEKUMGMG-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H14O3/c1-11-9(10)7-8-5-3-2-4-6-12-8/h7H,2-6H2,1H3/b8-7-.
What are the key properties of methyl (2Z)-2-(oxepan-2-ylidene)acetate?
methyl (2Z)-2-(oxepan-2-ylidene)acetate has a molecular weight of 170.21 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(oxepan-2-ylidene)acetate is sourced from PubChem (CID 13430116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).