dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate

C14H20O7 — CID 135045392

IUPACdimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C\COC(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O7/c1-5-8-14(11(15)18-2,12(16)19-3)9-6-7-10-21-13(17)20-4/h5-7H,1,8-10H2,2-4H3/b7-6-
InChIKeyWFEBGRYFXOXQOE-SREVYHEPSA-N
MW300.31 g/mol
LogP1.62
Rot. Bonds8

About dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 135045392) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID135045392
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Namedimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C\COC(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O7/c1-5-8-14(11(15)18-2,12(16)19-3)9-6-7-10-21-13(17)20-4/h5-7H,1,8-10H2,2-4H3/b7-6-
InChIKeyWFEBGRYFXOXQOE-SREVYHEPSA-N
XLogP1.62
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate
CID 10999126
diethyl 2-allyl-2-((2E)-2-butenyl)malonate
CID 13290728
diethyl 2,2-bis[(E)-but-2-enyl]propanedioate
CID 13976356
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate
CID 10446492
dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate
CID 10761184
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-but-2-ynylpropanedioate
CID 11380909
dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 11391969
dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate
CID 16656103
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 101790788
4-O,4-O-diethyl 1-O-methyl (1E)-octa-1,6,7-triene-1,4,4-tricarboxylate
CID 101807274

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate (CID 135045392) is dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C\COC(=O)OC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is WFEBGRYFXOXQOE-SREVYHEPSA-N. The full InChI is InChI=1S/C14H20O7/c1-5-8-14(11(15)18-2,12(16)19-3)9-6-7-10-21-13(17)20-4/h5-7H,1,8-10H2,2-4H3/b7-6-.
What are the key properties of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 300.31 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 135045392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).