1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate

C14H24O4 — CID 91705661

IUPAC1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C14H24O4/c1-6-11(4)17-13(15)8-7-9-14(16)18-12(5)10(2)3/h6,10-12H,1,7-9H2,2-5H3
InChIKeyBXEPMNXRQIVLRR-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds8

About 1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate

1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate (PubChem CID 91705661) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate
PubChem CID91705661
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C14H24O4/c1-6-11(4)17-13(15)8-7-9-14(16)18-12(5)10(2)3/h6,10-12H,1,7-9H2,2-5H3
InChIKeyBXEPMNXRQIVLRR-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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 1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate?
The IUPAC name of 1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate (CID 91705661) is 1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate?
The canonical SMILES for 1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate is C=CC(C)OC(=O)CCCC(=O)OC(C)C(C)C.
What is the InChIKey of 1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate?
The InChIKey is BXEPMNXRQIVLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-11(4)17-13(15)8-7-9-14(16)18-12(5)10(2)3/h6,10-12H,1,7-9H2,2-5H3.
What are the key properties of 1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate?
1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-3-en-2-yl 5-O-(3-methylbutan-2-yl) pentanedioate is sourced from PubChem (CID 91705661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).