5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate

C16H30O4 — CID 91705377

IUPAC5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate
SMILESCCCC(C)COC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C16H30O4/c1-6-8-13(4)11-19-15(17)9-7-10-16(18)20-14(5)12(2)3/h12-14H,6-11H2,1-5H3
InChIKeyBXNBNZPCFWBELA-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.72
Rot. Bonds10

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

5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate (PubChem CID 91705377) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate
PubChem CID91705377
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate
SMILESCCCC(C)COC(=O)CCCC(=O)OC(C)C(C)C
InChIInChI=1S/C16H30O4/c1-6-8-13(4)11-19-15(17)9-7-10-16(18)20-14(5)12(2)3/h12-14H,6-11H2,1-5H3
InChIKeyBXNBNZPCFWBELA-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate
CID 91701834
bis(2-methylpentyl) heptanedioate
CID 91718408
5-O-(2-methylpentyl) 1-O-propyl pentanedioate
CID 91708244
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
2-methylundecyl undecanoate
CID 71429255
3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
2,4-dimethylheptyl dodecanoate
CID 177339662
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91729437
bis(2-methylnonyl) butanedioate
CID 87342717
4-O-(3-methylbutan-2-yl) 1-O-pentan-2-yl butanedioate
CID 91701929

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate?
The IUPAC name of 5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate (CID 91705377) is 5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate.
What is the SMILES notation for 5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate?
The canonical SMILES for 5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate is CCCC(C)COC(=O)CCCC(=O)OC(C)C(C)C.
What is the InChIKey of 5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate?
The InChIKey is BXNBNZPCFWBELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-6-8-13(4)11-19-15(17)9-7-10-16(18)20-14(5)12(2)3/h12-14H,6-11H2,1-5H3.
What are the key properties of 5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate?
5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate is sourced from PubChem (CID 91705377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).