propyl 2-propyldecanoate

C16H32O2 — CID 138561183

IUPACpropyl 2-propyldecanoate
SMILESCCCCCCCCC(CCC)C(=O)OCCC
InChIInChI=1S/C16H32O2/c1-4-7-8-9-10-11-13-15(12-5-2)16(17)18-14-6-3/h15H,4-14H2,1-3H3
InChIKeyMOOPIQDLZJUJQP-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.11
Rot. Bonds12

About propyl 2-propyldecanoate

propyl 2-propyldecanoate (PubChem CID 138561183) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is propyl 2-propyldecanoate.

Molecular Properties

Compound Namepropyl 2-propyldecanoate
PubChem CID138561183
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Namepropyl 2-propyldecanoate
SMILESCCCCCCCCC(CCC)C(=O)OCCC
InChIInChI=1S/C16H32O2/c1-4-7-8-9-10-11-13-15(12-5-2)16(17)18-14-6-3/h15H,4-14H2,1-3H3
InChIKeyMOOPIQDLZJUJQP-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.11
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

tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
butyl 2-butyldocosanoate
CID 175080024
octyl 2-butyldocosanoate
CID 174740469
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
dipropyl 2-heptylbutanedioate
CID 174805118
hydroxymethyl 2-propyldodecanoate
CID 175526822

Frequently Asked Questions

What is the IUPAC name of propyl 2-propyldecanoate?
The IUPAC name of propyl 2-propyldecanoate (CID 138561183) is propyl 2-propyldecanoate.
What is the SMILES notation for propyl 2-propyldecanoate?
The canonical SMILES for propyl 2-propyldecanoate is CCCCCCCCC(CCC)C(=O)OCCC.
What is the InChIKey of propyl 2-propyldecanoate?
The InChIKey is MOOPIQDLZJUJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-4-7-8-9-10-11-13-15(12-5-2)16(17)18-14-6-3/h15H,4-14H2,1-3H3.
What are the key properties of propyl 2-propyldecanoate?
propyl 2-propyldecanoate has a molecular weight of 256.43 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-propyldecanoate is sourced from PubChem (CID 138561183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).