methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate

C19H28O5 — CID 11056812

IUPACmethyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate
SMILESC=C(C)C(=C)C1(C)CC(OC(=O)C(C)(C)C)C=C(C(=O)OC)CO1
InChIInChI=1S/C19H28O5/c1-12(2)13(3)19(7)10-15(24-17(21)18(4,5)6)9-14(11-23-19)16(20)22-8/h9,15H,1,3,10-11H2,2,4-8H3
InChIKeyHRVZMYYQNBPBOB-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.36
Rot. Bonds4

About methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate

methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate (PubChem CID 11056812) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate
PubChem CID11056812
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namemethyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate
SMILESC=C(C)C(=C)C1(C)CC(OC(=O)C(C)(C)C)C=C(C(=O)OC)CO1
InChIInChI=1S/C19H28O5/c1-12(2)13(3)19(7)10-15(24-17(21)18(4,5)6)9-14(11-23-19)16(20)22-8/h9,15H,1,3,10-11H2,2,4-8H3
InChIKeyHRVZMYYQNBPBOB-UHFFFAOYSA-N
XLogP3.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 643636
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CID 162966737
[(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate
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CID 14021345
[(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
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ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate
CID 11417376
4,8-dimethylnon-7-en-2-yl (E)-2-methylpent-2-enoate
CID 89245782
1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 139796543
5-O-tert-butyl 1-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 139812341
Diethyl 2-[[4-(2-methylprop-2-enoxy)cyclohexyl]methylidene]propanedioate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate?
The IUPAC name of methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate (CID 11056812) is methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate?
The canonical SMILES for methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate is C=C(C)C(=C)C1(C)CC(OC(=O)C(C)(C)C)C=C(C(=O)OC)CO1.
What is the InChIKey of methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate?
The InChIKey is HRVZMYYQNBPBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-12(2)13(3)19(7)10-15(24-17(21)18(4,5)6)9-14(11-23-19)16(20)22-8/h9,15H,1,3,10-11H2,2,4-8H3.
What are the key properties of methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate?
methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dimethylpropanoyloxy)-7-methyl-7-(3-methylbuta-1,3-dien-2-yl)-5,6-dihydro-2H-oxepine-3-carboxylate is sourced from PubChem (CID 11056812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).