dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate

C14H20O5 — CID 54116309

IUPACdimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate
SMILESCOC(=O)C(CCC=CC1CC=CCO1)C(=O)OC
InChIInChI=1S/C14H20O5/c1-17-13(15)12(14(16)18-2)9-4-3-7-11-8-5-6-10-19-11/h3,5-7,11-12H,4,8-10H2,1-2H3
InChIKeyNKOWJWWMBOQDEZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.63
Rot. Bonds6

About dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate

dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate (PubChem CID 54116309) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate
PubChem CID54116309
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namedimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate
SMILESCOC(=O)C(CCC=CC1CC=CCO1)C(=O)OC
InChIInChI=1S/C14H20O5/c1-17-13(15)12(14(16)18-2)9-4-3-7-11-8-5-6-10-19-11/h3,5-7,11-12H,4,8-10H2,1-2H3
InChIKeyNKOWJWWMBOQDEZ-UHFFFAOYSA-N
XLogP1.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.63
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

methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate
CID 11009241
[(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate
CID 11194556
[(1R,6S)-6-formylcyclohex-2-en-1-yl] acetate
CID 96009201
(6aR,10aR)-3,4,6a,7,8,10a-hexahydro-2H-1,5-benzodioxocin-6-one
CID 10655009
3-Bis(butoxycarbonyl)methyl-4-methyl-3,6-dihydro-2h-pyran
CID 12136084
7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate
CID 12813380
methyl (1R,2R,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate
CID 13377898
dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
methyl 2-methyl-2-[(2R,6R)-6-pentyl-3,6-dihydro-2H-pyran-2-yl]propanoate
CID 44243677
Methyl (1R,2S)-2-(acetyloxy)cyclohex-3-ene-1-carboxylate
CID 71400673
ethyl 2-[(2S,6R)-2,6-diethyl-4-methyl-2,3-dihydropyran-6-yl]acetate
CID 71475982
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate?
The IUPAC name of dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate (CID 54116309) is dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate is COC(=O)C(CCC=CC1CC=CCO1)C(=O)OC.
What is the InChIKey of dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate?
The InChIKey is NKOWJWWMBOQDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-17-13(15)12(14(16)18-2)9-4-3-7-11-8-5-6-10-19-11/h3,5-7,11-12H,4,8-10H2,1-2H3.
What are the key properties of dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate?
dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate has a molecular weight of 268.31 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate is sourced from PubChem (CID 54116309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).