2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid

C18H31NO6 — CID 91170638

IUPAC2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCCCC(=O)OCCCCOC(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C18H31NO6/c1-2-8-16(22)24-11-6-7-12-25-17(23)19-14-18(13-15(20)21)9-4-3-5-10-18/h2-14H2,1H3,(H,19,23)(H,20,21)
InChIKeyQEUAPQGCDJOBTB-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.26
Rot. Bonds11

About 2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid

2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid (PubChem CID 91170638) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
PubChem CID91170638
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCCCC(=O)OCCCCOC(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C18H31NO6/c1-2-8-16(22)24-11-6-7-12-25-17(23)19-14-18(13-15(20)21)9-4-3-5-10-18/h2-14H2,1H3,(H,19,23)(H,20,21)
InChIKeyQEUAPQGCDJOBTB-UHFFFAOYSA-N
XLogP3.26
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91438858
2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 58607975
2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetic acid
CID 71030728
2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 10132201
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(ethylcarbamoyloxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl butanoate
CID 157351011
2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid
CID 81164500
2-[1-[(heptanoylamino)methyl]cyclobutyl]acetic acid
CID 81165521
5-butanoyloxypentanoic acid
CID 54166172
2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane
CID 19361922
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
2-[1-(butylaminomethyl)cyclopentyl]acetic acid
CID 23174791
2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164737

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid (CID 91170638) is 2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid is CCCC(=O)OCCCCOC(=O)NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is QEUAPQGCDJOBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6/c1-2-8-16(22)24-11-6-7-12-25-17(23)19-14-18(13-15(20)21)9-4-3-5-10-18/h2-14H2,1H3,(H,19,23)(H,20,21).
What are the key properties of 2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid?
2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 357.45 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 91170638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).