tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate

C18H29NO4 — CID 132579690

IUPACtert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate
SMILESCCCCCC#CC(NC(=O)OC(C)(C)C)C(C(C)=O)C(C)=O
InChIInChI=1S/C18H29NO4/c1-7-8-9-10-11-12-15(16(13(2)20)14(3)21)19-17(22)23-18(4,5)6/h15-16H,7-10H2,1-6H3,(H,19,22)
InChIKeyZKZGRXMZMMLSMY-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.26
Rot. Bonds7

About tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate

tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate (PubChem CID 132579690) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate
PubChem CID132579690
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate
SMILESCCCCCC#CC(NC(=O)OC(C)(C)C)C(C(C)=O)C(C)=O
InChIInChI=1S/C18H29NO4/c1-7-8-9-10-11-12-15(16(13(2)20)14(3)21)19-17(22)23-18(4,5)6/h15-16H,7-10H2,1-6H3,(H,19,22)
InChIKeyZKZGRXMZMMLSMY-UHFFFAOYSA-N
XLogP3.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate
CID 122379648
tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
CID 60730983
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
CID 75406864
tert-butyl N-[(4R,5S)-5-chloro-4-hydroxytetradec-2-ynyl]carbamate
CID 102195813
tert-butyl N-(6-methylhept-4-ynyl)carbamate
CID 155402013
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate
CID 11338535

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate?
The IUPAC name of tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate (CID 132579690) is tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate is CCCCCC#CC(NC(=O)OC(C)(C)C)C(C(C)=O)C(C)=O.
What is the InChIKey of tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate?
The InChIKey is ZKZGRXMZMMLSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-7-8-9-10-11-12-15(16(13(2)20)14(3)21)19-17(22)23-18(4,5)6/h15-16H,7-10H2,1-6H3,(H,19,22).
What are the key properties of tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate?
tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate has a molecular weight of 323.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate is sourced from PubChem (CID 132579690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).