dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate

C29H52O7Sn — CID 10627796

IUPACdimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate
SMILESC=C(CCC(C/C=C(\C)COC(=O)OCC)(C(=O)OC)C(=O)OC)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C17H25O7.3C4H9.Sn/c1-6-8-10-17(14(18)21-4,15(19)22-5)11-9-13(3)12-24-16(20)23-7-2;3*1-3-4-2;/h9H,1,7-8,10-12H2,2-5H3;3*1,3-4H2,2H3;/b13-9+;;;;
InChIKeyFWCHDQMZVWNENZ-IWPMLQRDSA-N
MW631.44 g/mol
LogP7.55
Rot. Bonds20

About dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate

dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate (PubChem CID 10627796) has the molecular formula C29H52O7Sn and a molecular weight of 631.44 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate
PubChem CID10627796
Molecular FormulaC29H52O7Sn
Molecular Weight631.44 g/mol
Exact Mass632.27
IUPAC Namedimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate
SMILESC=C(CCC(C/C=C(\C)COC(=O)OCC)(C(=O)OC)C(=O)OC)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C17H25O7.3C4H9.Sn/c1-6-8-10-17(14(18)21-4,15(19)22-5)11-9-13(3)12-24-16(20)23-7-2;3*1-3-4-2;/h9H,1,7-8,10-12H2,2-5H3;3*1,3-4H2,2H3;/b13-9+;;;;
InChIKeyFWCHDQMZVWNENZ-IWPMLQRDSA-N
XLogP7.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.44
LogP ≤ 57.55
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate (CID 10627796) is dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate is C=C(CCC(C/C=C(\C)COC(=O)OCC)(C(=O)OC)C(=O)OC)[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate?
The InChIKey is FWCHDQMZVWNENZ-IWPMLQRDSA-N. The full InChI is InChI=1S/C17H25O7.3C4H9.Sn/c1-6-8-10-17(14(18)21-4,15(19)22-5)11-9-13(3)12-24-16(20)23-7-2;3*1-3-4-2;/h9H,1,7-8,10-12H2,2-5H3;3*1,3-4H2,2H3;/b13-9+;;;;.
What are the key properties of dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate?
dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate has a molecular weight of 631.44 g/mol, XLogP of 7.55, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-ethoxycarbonyloxy-3-methylbut-2-enyl]-2-(3-tributylstannylbut-3-enyl)propanedioate is sourced from PubChem (CID 10627796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).