[2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate

C16H27NO5 — CID 174290653

IUPAC[2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate
SMILESCCCCCNC(=O)C1CCC(OC(C)=O)C(OC(C)=O)C1
InChIInChI=1S/C16H27NO5/c1-4-5-6-9-17-16(20)13-7-8-14(21-11(2)18)15(10-13)22-12(3)19/h13-15H,4-10H2,1-3H3,(H,17,20)
InChIKeyVTSWQYDFUSAHFD-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.96
Rot. Bonds7

About [2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate

[2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate (PubChem CID 174290653) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is [2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate
PubChem CID174290653
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name[2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate
SMILESCCCCCNC(=O)C1CCC(OC(C)=O)C(OC(C)=O)C1
InChIInChI=1S/C16H27NO5/c1-4-5-6-9-17-16(20)13-7-8-14(21-11(2)18)15(10-13)22-12(3)19/h13-15H,4-10H2,1-3H3,(H,17,20)
InChIKeyVTSWQYDFUSAHFD-UHFFFAOYSA-N
XLogP1.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-pentyl-4-propan-2-ylcyclohexane-1-carboxamide
CID 166944629
3-amino-N-pentylcyclohexane-1-carboxamide
CID 62775416
4-amino-N-butyl-3-methylcyclohexane-1-carboxamide
CID 62782491
1-N,3-N,5-N-tris(icos-9-enyl)cyclohexane-1,3,5-tricarboxamide
CID 91306544
cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide
CID 69431968
1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide
CID 87832718
4-N-butyl-4-N-methyl-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149814
N-[4-(butylamino)-4-oxobutyl]cyclopropanecarboxamide
CID 3067803
3-amino-N-butylcyclohexane-1-carboxamide
CID 62778073
4-(4-methylpiperazine-1-carbonyl)-N-pentylcyclohexane-1-carboxamide
CID 109147401
N-tetradecylpyrrolidine-3-carboxamide;hydrochloride
CID 154586688
4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149868

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate?
The IUPAC name of [2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate (CID 174290653) is [2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate?
The canonical SMILES for [2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate is CCCCCNC(=O)C1CCC(OC(C)=O)C(OC(C)=O)C1.
What is the InChIKey of [2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate?
The InChIKey is VTSWQYDFUSAHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-4-5-6-9-17-16(20)13-7-8-14(21-11(2)18)15(10-13)22-12(3)19/h13-15H,4-10H2,1-3H3,(H,17,20).
What are the key properties of [2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate?
[2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate has a molecular weight of 313.39 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate is sourced from PubChem (CID 174290653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).