1-O-hexyl 4-O-(2-methylpropyl) butanedioate

C14H26O4 — CID 91701616

IUPAC1-O-hexyl 4-O-(2-methylpropyl) butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C14H26O4/c1-4-5-6-7-10-17-13(15)8-9-14(16)18-11-12(2)3/h12H,4-11H2,1-3H3
InChIKeyXRLIZGQMQGAHJR-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds10

About 1-O-hexyl 4-O-(2-methylpropyl) butanedioate

1-O-hexyl 4-O-(2-methylpropyl) butanedioate (PubChem CID 91701616) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-O-hexyl 4-O-(2-methylpropyl) butanedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-(2-methylpropyl) butanedioate
PubChem CID91701616
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name1-O-hexyl 4-O-(2-methylpropyl) butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C14H26O4/c1-4-5-6-7-10-17-13(15)8-9-14(16)18-11-12(2)3/h12H,4-11H2,1-3H3
InChIKeyXRLIZGQMQGAHJR-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
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

4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
CID 88516259
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
nonyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
CID 91693511
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470454

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-(2-methylpropyl) butanedioate?
The IUPAC name of 1-O-hexyl 4-O-(2-methylpropyl) butanedioate (CID 91701616) is 1-O-hexyl 4-O-(2-methylpropyl) butanedioate.
What is the SMILES notation for 1-O-hexyl 4-O-(2-methylpropyl) butanedioate?
The canonical SMILES for 1-O-hexyl 4-O-(2-methylpropyl) butanedioate is CCCCCCOC(=O)CCC(=O)OCC(C)C.
What is the InChIKey of 1-O-hexyl 4-O-(2-methylpropyl) butanedioate?
The InChIKey is XRLIZGQMQGAHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-5-6-7-10-17-13(15)8-9-14(16)18-11-12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of 1-O-hexyl 4-O-(2-methylpropyl) butanedioate?
1-O-hexyl 4-O-(2-methylpropyl) butanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-(2-methylpropyl) butanedioate is sourced from PubChem (CID 91701616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).