propan-2-yl undecanoate

C14H28O2 — CID 3016538

IUPACpropan-2-yl undecanoate
SMILESCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-14(15)16-13(2)3/h13H,4-12H2,1-3H3
InChIKeyKJRRQERTCPYNMS-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.47
Rot. Bonds10

About propan-2-yl undecanoate

propan-2-yl undecanoate (PubChem CID 3016538) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is propan-2-yl undecanoate.

Molecular Properties

Compound Namepropan-2-yl undecanoate
PubChem CID3016538
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Namepropan-2-yl undecanoate
SMILESCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-14(15)16-13(2)3/h13H,4-12H2,1-3H3
InChIKeyKJRRQERTCPYNMS-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.47
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

propan-2-yl dodecanoate;titanium(2+)
CID 18314327
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
2-aminoacetic acid;propan-2-yl tetradecanoate
CID 163457467
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
octan-4-yl hexadecanoate;propan-2-yl hexadecanoate
CID 159562014
propan-2-yl 4-(2-dodecoxyethoxy)butanoate
CID 121469783
propan-2-yl (E)-dodec-5-enoate
CID 91750680

Frequently Asked Questions

What is the IUPAC name of propan-2-yl undecanoate?
The IUPAC name of propan-2-yl undecanoate (CID 3016538) is propan-2-yl undecanoate.
What is the SMILES notation for propan-2-yl undecanoate?
The canonical SMILES for propan-2-yl undecanoate is CCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl undecanoate?
The InChIKey is KJRRQERTCPYNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-14(15)16-13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of propan-2-yl undecanoate?
propan-2-yl undecanoate has a molecular weight of 228.38 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl undecanoate is sourced from PubChem (CID 3016538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).