methyl 13-(phenylcarbamoyloxy)tridecanoate

C21H33NO4 — CID 4152739

IUPACmethyl 13-(phenylcarbamoyloxy)tridecanoate
SMILESCOC(=O)CCCCCCCCCCCCOC(=O)Nc1ccccc1
InChIInChI=1S/C21H33NO4/c1-25-20(23)17-13-8-6-4-2-3-5-7-9-14-18-26-21(24)22-19-15-11-10-12-16-19/h10-12,15-16H,2-9,13-14,17-18H2,1H3,(H,22,24)
InChIKeyTXJKBYKMWYDEDS-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.70
Rot. Bonds14

About methyl 13-(phenylcarbamoyloxy)tridecanoate

methyl 13-(phenylcarbamoyloxy)tridecanoate (PubChem CID 4152739) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl 13-(phenylcarbamoyloxy)tridecanoate.

Molecular Properties

Compound Namemethyl 13-(phenylcarbamoyloxy)tridecanoate
PubChem CID4152739
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Namemethyl 13-(phenylcarbamoyloxy)tridecanoate
SMILESCOC(=O)CCCCCCCCCCCCOC(=O)Nc1ccccc1
InChIInChI=1S/C21H33NO4/c1-25-20(23)17-13-8-6-4-2-3-5-7-9-14-18-26-21(24)22-19-15-11-10-12-16-19/h10-12,15-16H,2-9,13-14,17-18H2,1H3,(H,22,24)
InChIKeyTXJKBYKMWYDEDS-UHFFFAOYSA-N
XLogP5.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.70
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

dodecyl N-phenylcarbamate
CID 521818
benzene;5-carbamoyloxypentyl N-phenylcarbamate
CID 157392925
[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate
CID 134983552
(6-anilino-6-oxohexyl) acetate
CID 154158064
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
methyl 9-anilino-8-methoxy-9-oxononanoate
CID 59316213
methyl 8-phenylmethoxyoctanoate
CID 562206
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
undecyl N-(4-phenyldiazenylphenyl)carbamate
CID 523158
3-methylbutyl N-phenylcarbamate
CID 69480810
2-ethoxyethyl N-phenylcarbamate
CID 4101389

Frequently Asked Questions

What is the IUPAC name of methyl 13-(phenylcarbamoyloxy)tridecanoate?
The IUPAC name of methyl 13-(phenylcarbamoyloxy)tridecanoate (CID 4152739) is methyl 13-(phenylcarbamoyloxy)tridecanoate.
What is the SMILES notation for methyl 13-(phenylcarbamoyloxy)tridecanoate?
The canonical SMILES for methyl 13-(phenylcarbamoyloxy)tridecanoate is COC(=O)CCCCCCCCCCCCOC(=O)Nc1ccccc1.
What is the InChIKey of methyl 13-(phenylcarbamoyloxy)tridecanoate?
The InChIKey is TXJKBYKMWYDEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-25-20(23)17-13-8-6-4-2-3-5-7-9-14-18-26-21(24)22-19-15-11-10-12-16-19/h10-12,15-16H,2-9,13-14,17-18H2,1H3,(H,22,24).
What are the key properties of methyl 13-(phenylcarbamoyloxy)tridecanoate?
methyl 13-(phenylcarbamoyloxy)tridecanoate has a molecular weight of 363.50 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-(phenylcarbamoyloxy)tridecanoate is sourced from PubChem (CID 4152739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).