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

C18H32O4 — CID 91707263

IUPAC1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C18H32O4/c1-6-8-9-11-16(7-2)22-18(20)13-10-12-17(19)21-15(5)14(3)4/h7,14-16H,2,6,8-13H2,1,3-5H3
InChIKeyFNLWZXMRLDNAGU-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.42
Rot. Bonds12

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

1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate (PubChem CID 91707263) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate
PubChem CID91707263
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C18H32O4/c1-6-8-9-11-16(7-2)22-18(20)13-10-12-17(19)21-15(5)14(3)4/h7,14-16H,2,6,8-13H2,1,3-5H3
InChIKeyFNLWZXMRLDNAGU-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.42
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'}

Analyze 1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate with MolForge

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Related Compounds

Glutaric acid, oct-1-en-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736588
Glutaric acid, oct-1-en-3-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742888
Bis(2-ethylhexyl) 2-methylidenepentanedioate
CID 12447303
Glutaric acid, oct-1-en-3-yl 3-methylbut-2-en-1-yl ester
CID 91694911
Succinic acid, 3-methylbut-2-yl oct-1-en-3-yl ester
CID 91695991
Succinic acid, 2-methylpent-3-yl oct-1-en-3-yl ester
CID 91698783
Glutaric acid, (cyclohex-3-enyl)methyl hept-2-yl ester
CID 91700473
Glutaric acid, 2-methylpent-3-yl oct-3-en-2-yl ester
CID 91704760
Glutaric acid, dodec-2-en-1-yl 2-methylpentyl ester
CID 91705418
Glutaric acid, dodec-2-en-1-yl 4-methylpent-2-yl ester
CID 91705420
Glutaric acid, dodec-2-en-1-yl 2-methylpent-3-yl ester
CID 91705422
Glutaric acid, dodec-2-en-1-yl 2-decyl ester
CID 91705496

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate?
The IUPAC name of 1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate (CID 91707263) is 1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate.
What is the SMILES notation for 1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate?
The canonical SMILES for 1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate is C=CC(CCCCC)OC(=O)CCCC(=O)OC(C)C(C)C.
What is the InChIKey of 1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate?
The InChIKey is FNLWZXMRLDNAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-8-9-11-16(7-2)22-18(20)13-10-12-17(19)21-15(5)14(3)4/h7,14-16H,2,6,8-13H2,1,3-5H3.
What are the key properties of 1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate?
1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbutan-2-yl) 5-O-oct-1-en-3-yl pentanedioate is sourced from PubChem (CID 91707263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).