methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate

C37H74N2O6 — CID 173281118

IUPACmethyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(C)C(=O)O.CCCCCCCCCCCOC(=O)N(C)CCCCC
InChIInChI=1S/C19H37NO4.C18H37NO2/c1-3-4-5-6-7-8-9-10-14-17-24-18(21)15-12-11-13-16-20(2)19(22)23;1-4-6-8-9-10-11-12-13-15-17-21-18(20)19(3)16-14-7-5-2/h3-17H2,1-2H3,(H,22,23);4-17H2,1-3H3
InChIKeyLKYLDCMYRCFCIR-UHFFFAOYSA-N
MW643.01 g/mol
LogP11.01
Rot. Bonds30

About methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate

methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate (PubChem CID 173281118) has the molecular formula C37H74N2O6 and a molecular weight of 643.01 g/mol. Its IUPAC name is methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate.

Molecular Properties

Compound Namemethyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate
PubChem CID173281118
Molecular FormulaC37H74N2O6
Molecular Weight643.01 g/mol
Exact Mass642.55
IUPAC Namemethyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(C)C(=O)O.CCCCCCCCCCCOC(=O)N(C)CCCCC
InChIInChI=1S/C19H37NO4.C18H37NO2/c1-3-4-5-6-7-8-9-10-14-17-24-18(21)15-12-11-13-16-20(2)19(22)23;1-4-6-8-9-10-11-12-13-15-17-21-18(20)19(3)16-14-7-5-2/h3-17H2,1-2H3,(H,22,23);4-17H2,1-3H3
InChIKeyLKYLDCMYRCFCIR-UHFFFAOYSA-N
XLogP11.01
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.01
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

undecyl N-methyl-N-pentylcarbamate
CID 54297307
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
tetracosyl tetracontanoate
CID 168953173
6-O-heptyl 1-O-hexyl hexanedioate
CID 91714009
heptyl nonadecanoate
CID 159603611
octyl decanoate
CID 175814959
heptyl docosanoate
CID 22608919
tricosyl hexanoate
CID 91750368
hexane;icosyl octadecanoate
CID 87774688
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate?
The IUPAC name of methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate (CID 173281118) is methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate.
What is the SMILES notation for methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate?
The canonical SMILES for methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate is CCCCCCCCCCCOC(=O)CCCCCN(C)C(=O)O.CCCCCCCCCCCOC(=O)N(C)CCCCC.
What is the InChIKey of methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate?
The InChIKey is LKYLDCMYRCFCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO4.C18H37NO2/c1-3-4-5-6-7-8-9-10-14-17-24-18(21)15-12-11-13-16-20(2)19(22)23;1-4-6-8-9-10-11-12-13-15-17-21-18(20)19(3)16-14-7-5-2/h3-17H2,1-2H3,(H,22,23);4-17H2,1-3H3.
What are the key properties of methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate?
methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate has a molecular weight of 643.01 g/mol, XLogP of 11.01, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate is sourced from PubChem (CID 173281118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).