1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate

C15H26O5 — CID 150690953

IUPAC1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate
SMILESCCCCOC(=O)C(O)(C=CCC(C)C)CC(=O)OC
InChIInChI=1S/C15H26O5/c1-5-6-10-20-14(17)15(18,11-13(16)19-4)9-7-8-12(2)3/h7,9,12,18H,5-6,8,10-11H2,1-4H3
InChIKeyJJWDWAHVKHLBLH-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.23
Rot. Bonds9

About 1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate

1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate (PubChem CID 150690953) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate
PubChem CID150690953
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate
SMILESCCCCOC(=O)C(O)(C=CCC(C)C)CC(=O)OC
InChIInChI=1S/C15H26O5/c1-5-6-10-20-14(17)15(18,11-13(16)19-4)9-7-8-12(2)3/h7,9,12,18H,5-6,8,10-11H2,1-4H3
InChIKeyJJWDWAHVKHLBLH-UHFFFAOYSA-N
XLogP2.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile
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CID 57179472

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate?
The IUPAC name of 1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate (CID 150690953) is 1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate?
The canonical SMILES for 1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate is CCCCOC(=O)C(O)(C=CCC(C)C)CC(=O)OC.
What is the InChIKey of 1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate?
The InChIKey is JJWDWAHVKHLBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-5-6-10-20-14(17)15(18,11-13(16)19-4)9-7-8-12(2)3/h7,9,12,18H,5-6,8,10-11H2,1-4H3.
What are the key properties of 1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate?
1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate has a molecular weight of 286.37 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate is sourced from PubChem (CID 150690953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).