tetradecyl 2-butylhexanoate

C24H48O2 — CID 91318887

IUPACtetradecyl 2-butylhexanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(CCCC)CCCC
InChIInChI=1S/C24H48O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-26-24(25)23(20-8-5-2)21-9-6-3/h23H,4-22H2,1-3H3
InChIKeyZNDDEYICJNJYPP-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.23
Rot. Bonds20

About tetradecyl 2-butylhexanoate

tetradecyl 2-butylhexanoate (PubChem CID 91318887) has the molecular formula C24H48O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is tetradecyl 2-butylhexanoate.

Molecular Properties

Compound Nametetradecyl 2-butylhexanoate
PubChem CID91318887
Molecular FormulaC24H48O2
Molecular Weight368.65 g/mol
Exact Mass368.37
IUPAC Nametetradecyl 2-butylhexanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(CCCC)CCCC
InChIInChI=1S/C24H48O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-26-24(25)23(20-8-5-2)21-9-6-3/h23H,4-22H2,1-3H3
InChIKeyZNDDEYICJNJYPP-UHFFFAOYSA-N
XLogP8.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.23
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

octyl 2-butyldocosanoate
CID 174740469
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
germane;pentyl 2-pentylheptanoate
CID 173457558
butyl 2-butylhexanoate;stannane
CID 172996715
undecyl 2-(aminomethyl)hexanoate
CID 21259295

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-butylhexanoate?
The IUPAC name of tetradecyl 2-butylhexanoate (CID 91318887) is tetradecyl 2-butylhexanoate.
What is the SMILES notation for tetradecyl 2-butylhexanoate?
The canonical SMILES for tetradecyl 2-butylhexanoate is CCCCCCCCCCCCCCOC(=O)C(CCCC)CCCC.
What is the InChIKey of tetradecyl 2-butylhexanoate?
The InChIKey is ZNDDEYICJNJYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-26-24(25)23(20-8-5-2)21-9-6-3/h23H,4-22H2,1-3H3.
What are the key properties of tetradecyl 2-butylhexanoate?
tetradecyl 2-butylhexanoate has a molecular weight of 368.65 g/mol, XLogP of 8.23, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-butylhexanoate is sourced from PubChem (CID 91318887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).