tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate

C18H33NO3 — CID 158869779

IUPACtert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate
SMILESCCC(CCCC(=O)CCCC(C)C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO3/c1-7-15(19-17(21)22-18(4,5)6)11-9-13-16(20)12-8-10-14(2)3/h14H,7-13H2,1-6H3
InChIKeyXQXMKLLMOKMIGR-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.34
Rot. Bonds9

About tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate

tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate (PubChem CID 158869779) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate.

Molecular Properties

Compound Nametert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate
PubChem CID158869779
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate
SMILESCCC(CCCC(=O)CCCC(C)C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO3/c1-7-15(19-17(21)22-18(4,5)6)11-9-13-16(20)12-8-10-14(2)3/h14H,7-13H2,1-6H3
InChIKeyXQXMKLLMOKMIGR-UHFFFAOYSA-N
XLogP5.34
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate
CID 123796283
methyl N-(2,5-dimethyl-3-oxooctan-4-ylidene)carbamate
CID 90930968
tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate
CID 123322132
tert-butyl N-(1-cyclopentyl-3-oxopentan-2-ylidene)carbamate
CID 124025452
Tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate
CID 159141815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate?
The IUPAC name of tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate (CID 158869779) is tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate.
What is the SMILES notation for tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate?
The canonical SMILES for tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate is CCC(CCCC(=O)CCCC(C)C)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate?
The InChIKey is XQXMKLLMOKMIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-7-15(19-17(21)22-18(4,5)6)11-9-13-16(20)12-8-10-14(2)3/h14H,7-13H2,1-6H3.
What are the key properties of tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate?
tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate has a molecular weight of 311.47 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate is sourced from PubChem (CID 158869779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).