butyl 2-butyldocosanoate

C30H60O2 — CID 175080024

IUPACbutyl 2-butyldocosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCC)C(=O)OCCCC
InChIInChI=1S/C30H60O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29(26-8-5-2)30(31)32-28-9-6-3/h29H,4-28H2,1-3H3
InChIKeyVRNYIDIHGYTNDQ-UHFFFAOYSA-N
MW452.81 g/mol
LogP10.57
Rot. Bonds26

About butyl 2-butyldocosanoate

butyl 2-butyldocosanoate (PubChem CID 175080024) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is butyl 2-butyldocosanoate.

Molecular Properties

Compound Namebutyl 2-butyldocosanoate
PubChem CID175080024
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Namebutyl 2-butyldocosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCC)C(=O)OCCCC
InChIInChI=1S/C30H60O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29(26-8-5-2)30(31)32-28-9-6-3/h29H,4-28H2,1-3H3
InChIKeyVRNYIDIHGYTNDQ-UHFFFAOYSA-N
XLogP10.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.57
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
tetradecyl 2-butylhexanoate
CID 91318887
decyl 2-hexyltetradecanoate
CID 57466026
butyl 2-butylhexanoate;stannane
CID 172996715
germane;pentyl 2-pentylheptanoate
CID 173457558
dibutyl 2-octyldecanedioate
CID 126512555

Frequently Asked Questions

What is the IUPAC name of butyl 2-butyldocosanoate?
The IUPAC name of butyl 2-butyldocosanoate (CID 175080024) is butyl 2-butyldocosanoate.
What is the SMILES notation for butyl 2-butyldocosanoate?
The canonical SMILES for butyl 2-butyldocosanoate is CCCCCCCCCCCCCCCCCCCCC(CCCC)C(=O)OCCCC.
What is the InChIKey of butyl 2-butyldocosanoate?
The InChIKey is VRNYIDIHGYTNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29(26-8-5-2)30(31)32-28-9-6-3/h29H,4-28H2,1-3H3.
What are the key properties of butyl 2-butyldocosanoate?
butyl 2-butyldocosanoate has a molecular weight of 452.81 g/mol, XLogP of 10.57, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butyldocosanoate is sourced from PubChem (CID 175080024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).