methyl 4-(hexylcarbamoyloxy)benzoate

C15H21NO4 — CID 42646580

IUPACmethyl 4-(hexylcarbamoyloxy)benzoate
SMILESCCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H21NO4/c1-3-4-5-6-11-16-15(18)20-13-9-7-12(8-10-13)14(17)19-2/h7-10H,3-6,11H2,1-2H3,(H,16,18)
InChIKeyMDKDQNGCULOJOS-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.14
Rot. Bonds7

About methyl 4-(hexylcarbamoyloxy)benzoate

methyl 4-(hexylcarbamoyloxy)benzoate (PubChem CID 42646580) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-(hexylcarbamoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(hexylcarbamoyloxy)benzoate
PubChem CID42646580
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-(hexylcarbamoyloxy)benzoate
SMILESCCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H21NO4/c1-3-4-5-6-11-16-15(18)20-13-9-7-12(8-10-13)14(17)19-2/h7-10H,3-6,11H2,1-2H3,(H,16,18)
InChIKeyMDKDQNGCULOJOS-UHFFFAOYSA-N
XLogP3.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
hexane;methyl 4-methylbenzoate
CID 143689226
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
(4-aminophenyl) N-butylcarbamate
CID 126552960
methyl 3,5-ditert-butyl-4-(hexylcarbamoyloxy)benzoate
CID 42646585
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
4-methoxy-N-nonylbenzamide
CID 3557385

Frequently Asked Questions

What is the IUPAC name of methyl 4-(hexylcarbamoyloxy)benzoate?
The IUPAC name of methyl 4-(hexylcarbamoyloxy)benzoate (CID 42646580) is methyl 4-(hexylcarbamoyloxy)benzoate.
What is the SMILES notation for methyl 4-(hexylcarbamoyloxy)benzoate?
The canonical SMILES for methyl 4-(hexylcarbamoyloxy)benzoate is CCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(hexylcarbamoyloxy)benzoate?
The InChIKey is MDKDQNGCULOJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-5-6-11-16-15(18)20-13-9-7-12(8-10-13)14(17)19-2/h7-10H,3-6,11H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-(hexylcarbamoyloxy)benzoate?
methyl 4-(hexylcarbamoyloxy)benzoate has a molecular weight of 279.34 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hexylcarbamoyloxy)benzoate is sourced from PubChem (CID 42646580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).