tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene

C22H45NO2 — CID 176669874

IUPACtert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
SMILESCCCCCCC/C=C\CCCCCCC.CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H32.C6H13NO2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-6(2,3)9-5(8)7-4/h15-16H,3-14H2,1-2H3;1-4H3,(H,7,8)/b16-15-;
InChIKeyICPKBCKKJOCFKF-YFKNTREVSA-N
MW355.61 g/mol
LogP7.40
Rot. Bonds12

About tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene

tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene (PubChem CID 176669874) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
PubChem CID176669874
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Nametert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
SMILESCCCCCCC/C=C\CCCCCCC.CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H32.C6H13NO2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-6(2,3)9-5(8)7-4/h15-16H,3-14H2,1-2H3;1-4H3,(H,7,8)/b16-15-;
InChIKeyICPKBCKKJOCFKF-YFKNTREVSA-N
XLogP7.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1E,3E)-deca-1,3-dienyl]carbamate
CID 132585355
tert-butyl (Z)-triacont-21-enoate
CID 132563275
octadec-9-enyl N-methylcarbamate
CID 123820501
tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
CID 10665908
tert-butyl N-[(E)-2-methylidenedec-3-enyl]carbamate
CID 135045437
tert-butyl dec-2-enoate
CID 71411738
tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate
CID 101033038
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 169032320
tert-butyl N-methylcarbamate;ethane
CID 142957488
tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 58517092
tert-butyl N-nonylcarbamate;ethane
CID 168941348
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-octadec-9-enoyloxypropanoic acid
CID 123223853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene?
The IUPAC name of tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene (CID 176669874) is tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene.
What is the SMILES notation for tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene?
The canonical SMILES for tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene is CCCCCCC/C=C\CCCCCCC.CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene?
The InChIKey is ICPKBCKKJOCFKF-YFKNTREVSA-N. The full InChI is InChI=1S/C16H32.C6H13NO2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-6(2,3)9-5(8)7-4/h15-16H,3-14H2,1-2H3;1-4H3,(H,7,8)/b16-15-;.
What are the key properties of tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene?
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene has a molecular weight of 355.61 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene is sourced from PubChem (CID 176669874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).