acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate

C15H27NO6 — CID 68798909

IUPACacetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate
SMILESCC(=O)O.CCC(OC(C)=O)OC(=O)NCC1CCCCC1
InChIInChI=1S/C13H23NO4.C2H4O2/c1-3-12(17-10(2)15)18-13(16)14-9-11-7-5-4-6-8-11;1-2(3)4/h11-12H,3-9H2,1-2H3,(H,14,16);1H3,(H,3,4)
InChIKeyKBGZHKRHFJZSHS-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.68
Rot. Bonds5

About acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate

acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate (PubChem CID 68798909) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate.

Molecular Properties

Compound Nameacetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate
PubChem CID68798909
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Nameacetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate
SMILESCC(=O)O.CCC(OC(C)=O)OC(=O)NCC1CCCCC1
InChIInChI=1S/C13H23NO4.C2H4O2/c1-3-12(17-10(2)15)18-13(16)14-9-11-7-5-4-6-8-11;1-2(3)4/h11-12H,3-9H2,1-2H3,(H,14,16);1H3,(H,3,4)
InChIKeyKBGZHKRHFJZSHS-UHFFFAOYSA-N
XLogP2.68
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexylmethylcarbamoyloxy)propyl butanoate
CID 68569190
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate
CID 69176752
4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 174548547
carbonic acid;[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] butanoate
CID 68567866
ethyl N-(cyclohexylmethyl)carbamate;molecular hydrogen
CID 144717784
2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate
CID 68798986
2-(butan-2-ylamino)-N-(cyclohexylmethyl)acetamide
CID 60648633
[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] 2-methylpropanoate
CID 68568734
[1-(cyclohexylmethylcarbamoyloxy)-2-methylpropyl] cyclohexanecarboxylate
CID 68568677
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
2-[butan-2-yl(cyclohexylmethylcarbamoyl)amino]acetic acid
CID 61198780

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate?
The IUPAC name of acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate (CID 68798909) is acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate.
What is the SMILES notation for acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate?
The canonical SMILES for acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate is CC(=O)O.CCC(OC(C)=O)OC(=O)NCC1CCCCC1.
What is the InChIKey of acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate?
The InChIKey is KBGZHKRHFJZSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4.C2H4O2/c1-3-12(17-10(2)15)18-13(16)14-9-11-7-5-4-6-8-11;1-2(3)4/h11-12H,3-9H2,1-2H3,(H,14,16);1H3,(H,3,4).
What are the key properties of acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate?
acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate has a molecular weight of 317.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate is sourced from PubChem (CID 68798909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).