dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate

C14H24O5 — CID 101369815

IUPACdimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate
SMILESCOCC(CCC(C)=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O5/c1-10(2)11(3)7-8-14(9-17-4,12(15)18-5)13(16)19-6/h7-9H2,1-6H3
InChIKeyBNIZIWOCZUXXBW-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.10
Rot. Bonds7

About dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate

dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate (PubChem CID 101369815) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate
PubChem CID101369815
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namedimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate
SMILESCOCC(CCC(C)=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O5/c1-10(2)11(3)7-8-14(9-17-4,12(15)18-5)13(16)19-6/h7-9H2,1-6H3
InChIKeyBNIZIWOCZUXXBW-UHFFFAOYSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate?
The IUPAC name of dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate (CID 101369815) is dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate?
The canonical SMILES for dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate is COCC(CCC(C)=C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate?
The InChIKey is BNIZIWOCZUXXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-10(2)11(3)7-8-14(9-17-4,12(15)18-5)13(16)19-6/h7-9H2,1-6H3.
What are the key properties of dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate?
dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate has a molecular weight of 272.34 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)propanedioate is sourced from PubChem (CID 101369815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).