10-O-butyl 1-O-methyl decanedioate

C15H28O4 — CID 22057000

IUPAC10-O-butyl 1-O-methyl decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OC
InChIInChI=1S/C15H28O4/c1-3-4-13-19-15(17)12-10-8-6-5-7-9-11-14(16)18-2/h3-13H2,1-2H3
InChIKeyLAQVBWSVFLUVCZ-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.62
Rot. Bonds12

About 10-O-butyl 1-O-methyl decanedioate

10-O-butyl 1-O-methyl decanedioate (PubChem CID 22057000) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 10-O-butyl 1-O-methyl decanedioate.

Molecular Properties

Compound Name10-O-butyl 1-O-methyl decanedioate
PubChem CID22057000
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name10-O-butyl 1-O-methyl decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OC
InChIInChI=1S/C15H28O4/c1-3-4-13-19-15(17)12-10-8-6-5-7-9-11-14(16)18-2/h3-13H2,1-2H3
InChIKeyLAQVBWSVFLUVCZ-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

1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
dibutyl heptadecanedioate
CID 87117348
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
butyl 8-methoxyoctanoate
CID 155647547
dotriacontyl pentacosanoate
CID 168953252

Frequently Asked Questions

What is the IUPAC name of 10-O-butyl 1-O-methyl decanedioate?
The IUPAC name of 10-O-butyl 1-O-methyl decanedioate (CID 22057000) is 10-O-butyl 1-O-methyl decanedioate.
What is the SMILES notation for 10-O-butyl 1-O-methyl decanedioate?
The canonical SMILES for 10-O-butyl 1-O-methyl decanedioate is CCCCOC(=O)CCCCCCCCC(=O)OC.
What is the InChIKey of 10-O-butyl 1-O-methyl decanedioate?
The InChIKey is LAQVBWSVFLUVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-3-4-13-19-15(17)12-10-8-6-5-7-9-11-14(16)18-2/h3-13H2,1-2H3.
What are the key properties of 10-O-butyl 1-O-methyl decanedioate?
10-O-butyl 1-O-methyl decanedioate 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 10-O-butyl 1-O-methyl decanedioate is sourced from PubChem (CID 22057000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).