3-methylbutan-2-yl icosanoate

C25H50O2 — CID 58052123

IUPAC3-methylbutan-2-yl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C(C)C
InChIInChI=1S/C25H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26)27-24(4)23(2)3/h23-24H,5-22H2,1-4H3
InChIKeyHMESDQHAHDOBOS-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.62
Rot. Bonds20

About 3-methylbutan-2-yl icosanoate

3-methylbutan-2-yl icosanoate (PubChem CID 58052123) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is 3-methylbutan-2-yl icosanoate.

Molecular Properties

Compound Name3-methylbutan-2-yl icosanoate
PubChem CID58052123
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Name3-methylbutan-2-yl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C(C)C
InChIInChI=1S/C25H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26)27-24(4)23(2)3/h23-24H,5-22H2,1-4H3
InChIKeyHMESDQHAHDOBOS-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91729437
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
2,4-dimethylpentan-3-yl decanoate
CID 58052157
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
propan-2-yl undecanoate
CID 3016538
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
3-octanoyloxyhexan-2-yl octanoate
CID 102116204
1-hydroxyethyl decanoate
CID 176884014

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl icosanoate?
The IUPAC name of 3-methylbutan-2-yl icosanoate (CID 58052123) is 3-methylbutan-2-yl icosanoate.
What is the SMILES notation for 3-methylbutan-2-yl icosanoate?
The canonical SMILES for 3-methylbutan-2-yl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-yl icosanoate?
The InChIKey is HMESDQHAHDOBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26)27-24(4)23(2)3/h23-24H,5-22H2,1-4H3.
What are the key properties of 3-methylbutan-2-yl icosanoate?
3-methylbutan-2-yl icosanoate has a molecular weight of 382.67 g/mol, XLogP of 8.62, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl icosanoate is sourced from PubChem (CID 58052123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).