propan-2-yl 3-hexylundecanoate

C20H40O2 — CID 58322024

IUPACpropan-2-yl 3-hexylundecanoate
SMILESCCCCCCCCC(CCCCCC)CC(=O)OC(C)C
InChIInChI=1S/C20H40O2/c1-5-7-9-11-12-14-16-19(15-13-10-8-6-2)17-20(21)22-18(3)4/h18-19H,5-17H2,1-4H3
InChIKeyBFBKSCCLDGFPGJ-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.67
Rot. Bonds15

About propan-2-yl 3-hexylundecanoate

propan-2-yl 3-hexylundecanoate (PubChem CID 58322024) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is propan-2-yl 3-hexylundecanoate.

Molecular Properties

Compound Namepropan-2-yl 3-hexylundecanoate
PubChem CID58322024
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Namepropan-2-yl 3-hexylundecanoate
SMILESCCCCCCCCC(CCCCCC)CC(=O)OC(C)C
InChIInChI=1S/C20H40O2/c1-5-7-9-11-12-14-16-19(15-13-10-8-6-2)17-20(21)22-18(3)4/h18-19H,5-17H2,1-4H3
InChIKeyBFBKSCCLDGFPGJ-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.67
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

5-hydroxyhexan-2-yl 3-octyltridecanoate
CID 87784923
dipropan-2-yl 3-ethylheptadecanedioate
CID 87116948
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
ethyl 3-butylnonanoate
CID 131636821
butyl 3-dodecylheptadecanoate
CID 23148765
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
propan-2-yl undecanoate
CID 3016538
but-2-enyl 3-decylpentadecanoate
CID 74020676
propan-2-yl 5-hydroxydodecanoate
CID 14065444
2-ethylhexyl 3-hexylundecanoate
CID 23148711
propan-2-yl dodecanoate;titanium(2+)
CID 18314327

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-hexylundecanoate?
The IUPAC name of propan-2-yl 3-hexylundecanoate (CID 58322024) is propan-2-yl 3-hexylundecanoate.
What is the SMILES notation for propan-2-yl 3-hexylundecanoate?
The canonical SMILES for propan-2-yl 3-hexylundecanoate is CCCCCCCCC(CCCCCC)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-hexylundecanoate?
The InChIKey is BFBKSCCLDGFPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-5-7-9-11-12-14-16-19(15-13-10-8-6-2)17-20(21)22-18(3)4/h18-19H,5-17H2,1-4H3.
What are the key properties of propan-2-yl 3-hexylundecanoate?
propan-2-yl 3-hexylundecanoate has a molecular weight of 312.54 g/mol, XLogP of 6.67, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-hexylundecanoate is sourced from PubChem (CID 58322024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).