tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate

C29H53NO3 — CID 163319794

IUPACtert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate
SMILESC/C=C(/C)CCCCCCCCCCC(=O)N(CCCCC/C=C\CC)C(=O)OC(C)(C)C
InChIInChI=1S/C29H53NO3/c1-7-9-10-11-16-19-22-25-30(28(32)33-29(4,5)6)27(31)24-21-18-15-13-12-14-17-20-23-26(3)8-2/h8-10H,7,11-25H2,1-6H3/b10-9-,26-8-
InChIKeyKNHHIFVBWFRWNC-DWLZXYDQSA-N
MW463.75 g/mol
LogP9.14
Rot. Bonds18

About tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate

tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate (PubChem CID 163319794) has the molecular formula C29H53NO3 and a molecular weight of 463.75 g/mol. Its IUPAC name is tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate
PubChem CID163319794
Molecular FormulaC29H53NO3
Molecular Weight463.75 g/mol
Exact Mass463.40
IUPAC Nametert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate
SMILESC/C=C(/C)CCCCCCCCCCC(=O)N(CCCCC/C=C\CC)C(=O)OC(C)(C)C
InChIInChI=1S/C29H53NO3/c1-7-9-10-11-16-19-22-25-30(28(32)33-29(4,5)6)27(31)24-21-18-15-13-12-14-17-20-23-26(3)8-2/h8-10H,7,11-25H2,1-6H3/b10-9-,26-8-
InChIKeyKNHHIFVBWFRWNC-DWLZXYDQSA-N
XLogP9.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate (CID 163319794) is tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate is C/C=C(/C)CCCCCCCCCCC(=O)N(CCCCC/C=C\CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate?
The InChIKey is KNHHIFVBWFRWNC-DWLZXYDQSA-N. The full InChI is InChI=1S/C29H53NO3/c1-7-9-10-11-16-19-22-25-30(28(32)33-29(4,5)6)27(31)24-21-18-15-13-12-14-17-20-23-26(3)8-2/h8-10H,7,11-25H2,1-6H3/b10-9-,26-8-.
What are the key properties of tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate?
tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate has a molecular weight of 463.75 g/mol, XLogP of 9.14, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-12-methyltetradec-12-enoyl]-N-[(Z)-non-6-enyl]carbamate is sourced from PubChem (CID 163319794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).