1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate

C14H24O4 — CID 91694560

IUPAC1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCCCC
InChIInChI=1S/C14H24O4/c1-4-5-10-17-13(15)7-6-8-14(16)18-11-9-12(2)3/h2,4-11H2,1,3H3
InChIKeyDZPKUYBTDYVQQL-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds10

About 1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate

1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate (PubChem CID 91694560) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate
PubChem CID91694560
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCCCC
InChIInChI=1S/C14H24O4/c1-4-5-10-17-13(15)7-6-8-14(16)18-11-9-12(2)3/h2,4-11H2,1,3H3
InChIKeyDZPKUYBTDYVQQL-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate?
The IUPAC name of 1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate (CID 91694560) is 1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate is C=C(C)CCOC(=O)CCCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate?
The InChIKey is DZPKUYBTDYVQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-5-10-17-13(15)7-6-8-14(16)18-11-9-12(2)3/h2,4-11H2,1,3H3.
What are the key properties of 1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate?
1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(3-methylbut-3-enyl) pentanedioate is sourced from PubChem (CID 91694560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).