tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate

C34H62O4 — CID 157460111

IUPACtert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate
SMILESCC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H62O4/c1-29(35)31-26-23-30(24-27-31)25-28-32(36)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-33(37)38-34(2,3)4/h30-31H,5-28H2,1-4H3
InChIKeyBHIQYYKIVAAMSF-UHFFFAOYSA-N
MW534.87 g/mol
LogP10.09
Rot. Bonds23

About tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate

tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate (PubChem CID 157460111) has the molecular formula C34H62O4 and a molecular weight of 534.87 g/mol. Its IUPAC name is tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate.

Molecular Properties

Compound Nametert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate
PubChem CID157460111
Molecular FormulaC34H62O4
Molecular Weight534.87 g/mol
Exact Mass534.46
IUPAC Nametert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate
SMILESCC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H62O4/c1-29(35)31-26-23-30(24-27-31)25-28-32(36)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-33(37)38-34(2,3)4/h30-31H,5-28H2,1-4H3
InChIKeyBHIQYYKIVAAMSF-UHFFFAOYSA-N
XLogP10.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 510.09
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

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CID 134901927
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CID 58356027
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acetic acid;tert-butyl 5-oxoheptanoate
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tert-butyl 5-(3-methylcyclobutyl)pentanoate
CID 167645462
ditert-butyl pentanedioate
CID 3016405
1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate
CID 155075819
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722

Frequently Asked Questions

What is the IUPAC name of tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate?
The IUPAC name of tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate (CID 157460111) is tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate.
What is the SMILES notation for tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate?
The canonical SMILES for tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate is CC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate?
The InChIKey is BHIQYYKIVAAMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O4/c1-29(35)31-26-23-30(24-27-31)25-28-32(36)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-33(37)38-34(2,3)4/h30-31H,5-28H2,1-4H3.
What are the key properties of tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate?
tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate has a molecular weight of 534.87 g/mol, XLogP of 10.09, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate is sourced from PubChem (CID 157460111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).