tert-butyl (20R)-20-acetyl-18-oxopentacosanoate

C31H58O4 — CID 158151714

IUPACtert-butyl (20R)-20-acetyl-18-oxopentacosanoate
SMILESCCCCCC(CC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C31H58O4/c1-6-7-20-23-28(27(2)32)26-29(33)24-21-18-16-14-12-10-8-9-11-13-15-17-19-22-25-30(34)35-31(3,4)5/h28H,6-26H2,1-5H3
InChIKeyMMKQJTJSFKUVJK-UHFFFAOYSA-N
MW494.80 g/mol
LogP9.31
Rot. Bonds24

About tert-butyl (20R)-20-acetyl-18-oxopentacosanoate

tert-butyl (20R)-20-acetyl-18-oxopentacosanoate (PubChem CID 158151714) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is tert-butyl (20R)-20-acetyl-18-oxopentacosanoate.

Molecular Properties

Compound Nametert-butyl (20R)-20-acetyl-18-oxopentacosanoate
PubChem CID158151714
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Nametert-butyl (20R)-20-acetyl-18-oxopentacosanoate
SMILESCCCCCC(CC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C31H58O4/c1-6-7-20-23-28(27(2)32)26-29(33)24-21-18-16-14-12-10-8-9-11-13-15-17-19-22-25-30(34)35-31(3,4)5/h28H,6-26H2,1-5H3
InChIKeyMMKQJTJSFKUVJK-UHFFFAOYSA-N
XLogP9.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-pentyltridecane-2,5-dione
CID 54152418
tert-butyl 6-oxotetradecanoate
CID 134901927
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tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl octanoate;oxalic acid
CID 175523196
(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid
CID 158555441
(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid
CID 158336226
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128

Frequently Asked Questions

What is the IUPAC name of tert-butyl (20R)-20-acetyl-18-oxopentacosanoate?
The IUPAC name of tert-butyl (20R)-20-acetyl-18-oxopentacosanoate (CID 158151714) is tert-butyl (20R)-20-acetyl-18-oxopentacosanoate.
What is the SMILES notation for tert-butyl (20R)-20-acetyl-18-oxopentacosanoate?
The canonical SMILES for tert-butyl (20R)-20-acetyl-18-oxopentacosanoate is CCCCCC(CC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of tert-butyl (20R)-20-acetyl-18-oxopentacosanoate?
The InChIKey is MMKQJTJSFKUVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O4/c1-6-7-20-23-28(27(2)32)26-29(33)24-21-18-16-14-12-10-8-9-11-13-15-17-19-22-25-30(34)35-31(3,4)5/h28H,6-26H2,1-5H3.
What are the key properties of tert-butyl (20R)-20-acetyl-18-oxopentacosanoate?
tert-butyl (20R)-20-acetyl-18-oxopentacosanoate has a molecular weight of 494.80 g/mol, XLogP of 9.31, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (20R)-20-acetyl-18-oxopentacosanoate is sourced from PubChem (CID 158151714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).