4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate

C14H24O4 — CID 91695502

IUPAC4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OCCC(C)C
InChIInChI=1S/C14H24O4/c1-11(2)7-9-17-13(15)5-6-14(16)18-10-8-12(3)4/h7,12H,5-6,8-10H2,1-4H3
InChIKeyIYCJIAJMFJQTIU-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.87
Rot. Bonds8

About 4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate

4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate (PubChem CID 91695502) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate.

Molecular Properties

Compound Name4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate
PubChem CID91695502
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OCCC(C)C
InChIInChI=1S/C14H24O4/c1-11(2)7-9-17-13(15)5-6-14(16)18-10-8-12(3)4/h7,12H,5-6,8-10H2,1-4H3
InChIKeyIYCJIAJMFJQTIU-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate?
The IUPAC name of 4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate (CID 91695502) is 4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate.
What is the SMILES notation for 4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate?
The canonical SMILES for 4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate is CC(C)=CCOC(=O)CCC(=O)OCCC(C)C.
What is the InChIKey of 4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate?
The InChIKey is IYCJIAJMFJQTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-11(2)7-9-17-13(15)5-6-14(16)18-10-8-12(3)4/h7,12H,5-6,8-10H2,1-4H3.
What are the key properties of 4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate?
4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbut-2-enyl) 1-O-(3-methylbutyl) butanedioate is sourced from PubChem (CID 91695502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).