dimethyl 3-buta-1,3-dien-2-ylpentanedioate

C11H16O4 — CID 11769793

IUPACdimethyl 3-buta-1,3-dien-2-ylpentanedioate
SMILESC=CC(=C)C(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C11H16O4/c1-5-8(2)9(6-10(12)14-3)7-11(13)15-4/h5,9H,1-2,6-7H2,3-4H3
InChIKeyMBGWUDNCMNRJJE-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.47
Rot. Bonds6

About dimethyl 3-buta-1,3-dien-2-ylpentanedioate

dimethyl 3-buta-1,3-dien-2-ylpentanedioate (PubChem CID 11769793) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl 3-buta-1,3-dien-2-ylpentanedioate.

Molecular Properties

Compound Namedimethyl 3-buta-1,3-dien-2-ylpentanedioate
PubChem CID11769793
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl 3-buta-1,3-dien-2-ylpentanedioate
SMILESC=CC(=C)C(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C11H16O4/c1-5-8(2)9(6-10(12)14-3)7-11(13)15-4/h5,9H,1-2,6-7H2,3-4H3
InChIKeyMBGWUDNCMNRJJE-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(prop-2-enoylamino)butanoate
CID 139498956
methyl 3-methylhept-6-enoate
CID 19865945
dimethyl 3-(methoxymethyl)pentanedioate
CID 141473714
2-ethyl-4-methoxy-4-oxobutanoate
CID 19842564
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555
methyl 2-[propan-2-yl(prop-2-enoyl)amino]acetate
CID 60948405
methyl 3,3-dichloropropanoate
CID 522760
methyl 3,4-dimethylpentanoate
CID 554058
trimethyl hexane-1,2,4-tricarboxylate
CID 58784992
2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid
CID 44568199
methyl 3-methylbutanoate;2-methylprop-2-enoic acid
CID 174979743
dimethyl 3-cyanopentanedioate
CID 14911868

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-buta-1,3-dien-2-ylpentanedioate?
The IUPAC name of dimethyl 3-buta-1,3-dien-2-ylpentanedioate (CID 11769793) is dimethyl 3-buta-1,3-dien-2-ylpentanedioate.
What is the SMILES notation for dimethyl 3-buta-1,3-dien-2-ylpentanedioate?
The canonical SMILES for dimethyl 3-buta-1,3-dien-2-ylpentanedioate is C=CC(=C)C(CC(=O)OC)CC(=O)OC.
What is the InChIKey of dimethyl 3-buta-1,3-dien-2-ylpentanedioate?
The InChIKey is MBGWUDNCMNRJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-8(2)9(6-10(12)14-3)7-11(13)15-4/h5,9H,1-2,6-7H2,3-4H3.
What are the key properties of dimethyl 3-buta-1,3-dien-2-ylpentanedioate?
dimethyl 3-buta-1,3-dien-2-ylpentanedioate has a molecular weight of 212.24 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-buta-1,3-dien-2-ylpentanedioate is sourced from PubChem (CID 11769793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).