propan-2-yl 2-butanoyltetradecanoate

C21H40O3 — CID 118356607

IUPACpropan-2-yl 2-butanoyltetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)CCC)C(=O)OC(C)C
InChIInChI=1S/C21H40O3/c1-5-7-8-9-10-11-12-13-14-15-17-19(20(22)16-6-2)21(23)24-18(3)4/h18-19H,5-17H2,1-4H3
InChIKeyUICJWTVDJGXAQO-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.23
Rot. Bonds16

About propan-2-yl 2-butanoyltetradecanoate

propan-2-yl 2-butanoyltetradecanoate (PubChem CID 118356607) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is propan-2-yl 2-butanoyltetradecanoate.

Molecular Properties

Compound Namepropan-2-yl 2-butanoyltetradecanoate
PubChem CID118356607
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Namepropan-2-yl 2-butanoyltetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)CCC)C(=O)OC(C)C
InChIInChI=1S/C21H40O3/c1-5-7-8-9-10-11-12-13-14-15-17-19(20(22)16-6-2)21(23)24-18(3)4/h18-19H,5-17H2,1-4H3
InChIKeyUICJWTVDJGXAQO-UHFFFAOYSA-N
XLogP6.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl 2-octylpropanedioate
CID 18370785
1-hydroxypropyl 2-octyl-3-oxodecanoate
CID 141407387
propan-2-yl 2-pentyloctanoate
CID 130235852
propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate
CID 155673129
13-pentadecylheptacosane-12,14-dione
CID 141100144
propan-2-yl 2-propan-2-yldecanoate
CID 175067066
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
17-butyltritriacontane-16,18-dione
CID 173360243
methyl 3,6-dioxo-2-pentylheptanoate
CID 24971489
2-(5-methylhexanoyl)undecanoic acid
CID 174761458

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-butanoyltetradecanoate?
The IUPAC name of propan-2-yl 2-butanoyltetradecanoate (CID 118356607) is propan-2-yl 2-butanoyltetradecanoate.
What is the SMILES notation for propan-2-yl 2-butanoyltetradecanoate?
The canonical SMILES for propan-2-yl 2-butanoyltetradecanoate is CCCCCCCCCCCCC(C(=O)CCC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-butanoyltetradecanoate?
The InChIKey is UICJWTVDJGXAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-5-7-8-9-10-11-12-13-14-15-17-19(20(22)16-6-2)21(23)24-18(3)4/h18-19H,5-17H2,1-4H3.
What are the key properties of propan-2-yl 2-butanoyltetradecanoate?
propan-2-yl 2-butanoyltetradecanoate has a molecular weight of 340.55 g/mol, XLogP of 6.23, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-butanoyltetradecanoate is sourced from PubChem (CID 118356607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).