dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate

C14H22O6 — CID 10755622

IUPACdimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate
SMILESC=CCCC1(CCC(C(=O)OC)C(=O)OC)OCCO1
InChIInChI=1S/C14H22O6/c1-4-5-7-14(19-9-10-20-14)8-6-11(12(15)17-2)13(16)18-3/h4,11H,1,5-10H2,2-3H3
InChIKeyFNLBIYSSEVPUTC-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.44
Rot. Bonds8

About dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate

dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate (PubChem CID 10755622) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate
PubChem CID10755622
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namedimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate
SMILESC=CCCC1(CCC(C(=O)OC)C(=O)OC)OCCO1
InChIInChI=1S/C14H22O6/c1-4-5-7-14(19-9-10-20-14)8-6-11(12(15)17-2)13(16)18-3/h4,11H,1,5-10H2,2-3H3
InChIKeyFNLBIYSSEVPUTC-UHFFFAOYSA-N
XLogP1.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate
CID 11253870
(3S,4S)-3-[(E)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one
CID 11372827
8-(2-Propen-1-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid ethyl ester
CID 58388153
(3S,4S)-3-hex-2-enyl-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one
CID 91046401
methyl (2R)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate
CID 147705964
Dimethyl 2-[2-(2-propyl-1,3-dioxolan-2-yl)ethyl]propanedioate
CID 271469
(5S)-4-(methoxymethoxy)-5-methyl-3-non-8-enyloxolan-2-one
CID 10062439
diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate
CID 11001929
methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate
CID 11162332
methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 25241828
(3S,4S)-3-[(Z)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one
CID 101010061
ethyl 2-[(2S,3S,4R,5R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-3-prop-2-enyloxolan-2-yl]acetate
CID 101913677

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate (CID 10755622) is dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate is C=CCCC1(CCC(C(=O)OC)C(=O)OC)OCCO1.
What is the InChIKey of dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate?
The InChIKey is FNLBIYSSEVPUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-4-5-7-14(19-9-10-20-14)8-6-11(12(15)17-2)13(16)18-3/h4,11H,1,5-10H2,2-3H3.
What are the key properties of dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate?
dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate is sourced from PubChem (CID 10755622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).