1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate

C14H20O4 — CID 91692550

IUPAC1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate
SMILESC=CCCOC(=O)CCC(=O)OC(C#CC)CC
InChIInChI=1S/C14H20O4/c1-4-7-11-17-13(15)9-10-14(16)18-12(6-3)8-5-2/h4,12H,1,6-7,9-11H2,2-3H3
InChIKeyDQKSRAISZVQSHQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.23
Rot. Bonds8

About 1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate

1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate (PubChem CID 91692550) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate
PubChem CID91692550
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate
SMILESC=CCCOC(=O)CCC(=O)OC(C#CC)CC
InChIInChI=1S/C14H20O4/c1-4-7-11-17-13(15)9-10-14(16)18-12(6-3)8-5-2/h4,12H,1,6-7,9-11H2,2-3H3
InChIKeyDQKSRAISZVQSHQ-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.23
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate?
The IUPAC name of 1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate (CID 91692550) is 1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate.
What is the SMILES notation for 1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate?
The canonical SMILES for 1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate is C=CCCOC(=O)CCC(=O)OC(C#CC)CC.
What is the InChIKey of 1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate?
The InChIKey is DQKSRAISZVQSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-7-11-17-13(15)9-10-14(16)18-12(6-3)8-5-2/h4,12H,1,6-7,9-11H2,2-3H3.
What are the key properties of 1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate?
1-O-but-3-enyl 4-O-hex-4-yn-3-yl butanedioate has a molecular weight of 252.31 g/mol, XLogP of 2.23, 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-enyl 4-O-hex-4-yn-3-yl butanedioate is sourced from PubChem (CID 91692550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).