benzene;hexylcarbamic acid

C27H51N3O6 — CID 160851760

IUPACbenzene;hexylcarbamic acid
SMILESCCCCCCNC(=O)O.CCCCCCNC(=O)O.CCCCCCNC(=O)O.c1ccccc1
InChIInChI=1S/3C7H15NO2.C6H6/c3*1-2-3-4-5-6-8-7(9)10;1-2-4-6-5-3-1/h3*8H,2-6H2,1H3,(H,9,10);1-6H
InChIKeySJISETHHOSIFIW-UHFFFAOYSA-N
MW513.72 g/mol
LogP7.19
Rot. Bonds15

About benzene;hexylcarbamic acid

benzene;hexylcarbamic acid (PubChem CID 160851760) has the molecular formula C27H51N3O6 and a molecular weight of 513.72 g/mol. Its IUPAC name is benzene;hexylcarbamic acid.

Molecular Properties

Compound Namebenzene;hexylcarbamic acid
PubChem CID160851760
Molecular FormulaC27H51N3O6
Molecular Weight513.72 g/mol
Exact Mass513.38
IUPAC Namebenzene;hexylcarbamic acid
SMILESCCCCCCNC(=O)O.CCCCCCNC(=O)O.CCCCCCNC(=O)O.c1ccccc1
InChIInChI=1S/3C7H15NO2.C6H6/c3*1-2-3-4-5-6-8-7(9)10;1-2-4-6-5-3-1/h3*8H,2-6H2,1H3,(H,9,10);1-6H
InChIKeySJISETHHOSIFIW-UHFFFAOYSA-N
XLogP7.19
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 57.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[(Z)-17-phenylheptadec-8-enyl]carbamic acid
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[phenyl(propylcarbamoyloxy)boranyl] N-propylcarbamate
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Benzene;1-trimethylsilylethylcarbamic acid
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9-Phenylnonylcarbamic acid
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benzene;ethyl N-propylcarbamate;N-methylmethanamine
CID 67791238
benzene;ethyl N-hexylcarbamate;N-methylmethanamine
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Frequently Asked Questions

What is the IUPAC name of benzene;hexylcarbamic acid?
The IUPAC name of benzene;hexylcarbamic acid (CID 160851760) is benzene;hexylcarbamic acid.
What is the SMILES notation for benzene;hexylcarbamic acid?
The canonical SMILES for benzene;hexylcarbamic acid is CCCCCCNC(=O)O.CCCCCCNC(=O)O.CCCCCCNC(=O)O.c1ccccc1.
What is the InChIKey of benzene;hexylcarbamic acid?
The InChIKey is SJISETHHOSIFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H15NO2.C6H6/c3*1-2-3-4-5-6-8-7(9)10;1-2-4-6-5-3-1/h3*8H,2-6H2,1H3,(H,9,10);1-6H.
What are the key properties of benzene;hexylcarbamic acid?
benzene;hexylcarbamic acid has a molecular weight of 513.72 g/mol, XLogP of 7.19, 15 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;hexylcarbamic acid is sourced from PubChem (CID 160851760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).