5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate

C16H28O4 — CID 91705628

IUPAC5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OC(C)CCCCC
InChIInChI=1S/C16H28O4/c1-5-7-8-10-14(4)20-16(18)12-9-11-15(17)19-13(3)6-2/h6,13-14H,2,5,7-12H2,1,3-4H3
InChIKeyLRLGOIWMRYVXRM-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds11

About 5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate

5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate (PubChem CID 91705628) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate.

Molecular Properties

Compound Name5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate
PubChem CID91705628
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OC(C)CCCCC
InChIInChI=1S/C16H28O4/c1-5-7-8-10-14(4)20-16(18)12-9-11-15(17)19-13(3)6-2/h6,13-14H,2,5,7-12H2,1,3-4H3
InChIKeyLRLGOIWMRYVXRM-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.79
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 5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate?
The IUPAC name of 5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate (CID 91705628) is 5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate.
What is the SMILES notation for 5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate?
The canonical SMILES for 5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate is C=CC(C)OC(=O)CCCC(=O)OC(C)CCCCC.
What is the InChIKey of 5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate?
The InChIKey is LRLGOIWMRYVXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-7-8-10-14(4)20-16(18)12-9-11-15(17)19-13(3)6-2/h6,13-14H,2,5,7-12H2,1,3-4H3.
What are the key properties of 5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate?
5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-but-3-en-2-yl 1-O-heptan-2-yl pentanedioate is sourced from PubChem (CID 91705628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).