1-O-butyl 4-O-heptyl butanedioate

C15H28O4 — CID 91701655

IUPAC1-O-butyl 4-O-heptyl butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCCCC
InChIInChI=1S/C15H28O4/c1-3-5-7-8-9-13-19-15(17)11-10-14(16)18-12-6-4-2/h3-13H2,1-2H3
InChIKeyPMUGTBMIZGQHPF-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.62
Rot. Bonds12

About 1-O-butyl 4-O-heptyl butanedioate

1-O-butyl 4-O-heptyl butanedioate (PubChem CID 91701655) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-O-butyl 4-O-heptyl butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-heptyl butanedioate
PubChem CID91701655
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1-O-butyl 4-O-heptyl butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCCCC
InChIInChI=1S/C15H28O4/c1-3-5-7-8-9-13-19-15(17)11-10-14(16)18-12-6-4-2/h3-13H2,1-2H3
InChIKeyPMUGTBMIZGQHPF-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-heptyl butanedioate?
The IUPAC name of 1-O-butyl 4-O-heptyl butanedioate (CID 91701655) is 1-O-butyl 4-O-heptyl butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-heptyl butanedioate?
The canonical SMILES for 1-O-butyl 4-O-heptyl butanedioate is CCCCCCCOC(=O)CCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 4-O-heptyl butanedioate?
The InChIKey is PMUGTBMIZGQHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-3-5-7-8-9-13-19-15(17)11-10-14(16)18-12-6-4-2/h3-13H2,1-2H3.
What are the key properties of 1-O-butyl 4-O-heptyl butanedioate?
1-O-butyl 4-O-heptyl butanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-heptyl butanedioate is sourced from PubChem (CID 91701655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).