dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate

C17H26O5 — CID 122214430

IUPACdimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate
SMILESC=C(C)CCC1OC(C(=C)C)CCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H26O5/c1-11(2)7-8-14-17(15(18)20-5,16(19)21-6)10-9-13(22-14)12(3)4/h13-14H,1,3,7-10H2,2,4-6H3
InChIKeyCNUAUPLSHMIOQC-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.80
Rot. Bonds6

About dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate

dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate (PubChem CID 122214430) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate
PubChem CID122214430
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namedimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate
SMILESC=C(C)CCC1OC(C(=C)C)CCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H26O5/c1-11(2)7-8-14-17(15(18)20-5,16(19)21-6)10-9-13(22-14)12(3)4/h13-14H,1,3,7-10H2,2,4-6H3
InChIKeyCNUAUPLSHMIOQC-UHFFFAOYSA-N
XLogP2.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate
CID 11402162
Ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocyclohexane-1-carboxylate
CID 15808358
(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 101244648
Ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 135048572
(3R,4S,5R,6S)-4-methoxy-3,5-dimethyl-6-prop-1-en-2-yloxan-2-one
CID 60066560
(2S,3R,6R)-3,6-dimethyl-5-methylidene-2-(2-methylpropyl)-4-oxooxane-3-carboxylic acid
CID 156136236
Methyl 3,6-dimethyl-5-methylidene-2-(2-methylpropyl)-4-oxooxane-3-carboxylate
CID 156147775
3-(3-Methoxycarbonyl-3,6-dimethyl-5-methylidene-4-oxooxan-2-yl)propanoic acid
CID 156147777
methyl (2S,3R,6R)-3,6-dimethyl-5-methylidene-2-(2-methylpropyl)-4-oxooxane-3-carboxylate
CID 156147784
3-[(2S,3R,6R)-3-methoxycarbonyl-3,6-dimethyl-5-methylidene-4-oxooxan-2-yl]propanoic acid
CID 156147789
methyl (2S,3R,6R)-3,6-dimethyl-5-methylidene-4-oxo-2-(3-oxopropyl)oxane-3-carboxylate
CID 156147790
methyl (2S,3R,6R)-2-but-3-ynyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
CID 156147796

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate?
The IUPAC name of dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate (CID 122214430) is dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate?
The canonical SMILES for dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate is C=C(C)CCC1OC(C(=C)C)CCC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate?
The InChIKey is CNUAUPLSHMIOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-11(2)7-8-14-17(15(18)20-5,16(19)21-6)10-9-13(22-14)12(3)4/h13-14H,1,3,7-10H2,2,4-6H3.
What are the key properties of dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate?
dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate is sourced from PubChem (CID 122214430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).