tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate

C21H41NO2 — CID 14952108

IUPACtert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate
SMILESCCCCCCCCCCC(CC=C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H41NO2/c1-7-8-9-10-11-12-13-14-15-19(17-16-18(2)3)22-20(23)24-21(4,5)6/h16,19H,7-15,17H2,1-6H3,(H,22,23)
InChIKeyHVCTWXASIXFECE-UHFFFAOYSA-N
MW339.56 g/mol
LogP6.77
Rot. Bonds12

About tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate

tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate (PubChem CID 14952108) has the molecular formula C21H41NO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate
PubChem CID14952108
Molecular FormulaC21H41NO2
Molecular Weight339.56 g/mol
Exact Mass339.31
IUPAC Nametert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate
SMILESCCCCCCCCCCC(CC=C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H41NO2/c1-7-8-9-10-11-12-13-14-15-19(17-16-18(2)3)22-20(23)24-21(4,5)6/h16,19H,7-15,17H2,1-6H3,(H,22,23)
InChIKeyHVCTWXASIXFECE-UHFFFAOYSA-N
XLogP6.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.56
LogP ≤ 56.77
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

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CID 2756765
tert-Butyl cyclohex-3-enylcarbamate
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tert-Butyl cyclohex-2-en-1-ylcarbamate
CID 10012946
Tert-butyl non-8-en-1-ylcarbamate
CID 5282584
(R)-4-(Boc-amino)cyclohexene
CID 66696471
tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate
CID 155934190
t-Butyl [4-(4-fluorobutylidene)cyclohexyl]-carbamate
CID 86629086
2-fluoroethyl N-[(E)-nonadec-12-en-6-yl]carbamate
CID 87314614
tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate
CID 123626510
2-fluoroethyl N-nonadec-12-en-6-ylcarbamate
CID 173054480
tert-butyl N-nona-1,8-dien-5-ylcarbamate
CID 42624686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate?
The IUPAC name of tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate (CID 14952108) is tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate is CCCCCCCCCCC(CC=C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate?
The InChIKey is HVCTWXASIXFECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO2/c1-7-8-9-10-11-12-13-14-15-19(17-16-18(2)3)22-20(23)24-21(4,5)6/h16,19H,7-15,17H2,1-6H3,(H,22,23).
What are the key properties of tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate?
tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate has a molecular weight of 339.56 g/mol, XLogP of 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate is sourced from PubChem (CID 14952108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).