4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate

C14H26O4 — CID 91701863

IUPAC4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C14H26O4/c1-5-6-7-10-17-13(15)8-9-14(16)18-12(4)11(2)3/h11-12H,5-10H2,1-4H3
InChIKeyBHBOXUYWURCZTR-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds9

About 4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate

4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate (PubChem CID 91701863) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate.

Molecular Properties

Compound Name4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
PubChem CID91701863
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C14H26O4/c1-5-6-7-10-17-13(15)8-9-14(16)18-12(4)11(2)3/h11-12H,5-10H2,1-4H3
InChIKeyBHBOXUYWURCZTR-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91729437
4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate
CID 91701628
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate
CID 91718467
7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate
CID 91718476
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate?
The IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate (CID 91701863) is 4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate.
What is the SMILES notation for 4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate?
The canonical SMILES for 4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate is CCCCCOC(=O)CCC(=O)OC(C)C(C)C.
What is the InChIKey of 4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate?
The InChIKey is BHBOXUYWURCZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-6-7-10-17-13(15)8-9-14(16)18-12(4)11(2)3/h11-12H,5-10H2,1-4H3.
What are the key properties of 4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate?
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate is sourced from PubChem (CID 91701863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).