[4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid

C16H29N3O4 — CID 174928970

IUPAC[4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid
SMILESC=CCCC(CCCNC(=O)O)(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C16H29N3O4/c1-6-7-9-16(18-12(2)20,10-8-11-17-14(22)23)13(21)19-15(3,4)5/h6,17H,1,7-11H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyDCNDOKPDJIBBTH-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.79
Rot. Bonds9

About [4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid

[4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid (PubChem CID 174928970) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is [4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid.

Molecular Properties

Compound Name[4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid
PubChem CID174928970
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name[4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid
SMILESC=CCCC(CCCNC(=O)O)(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C16H29N3O4/c1-6-7-9-16(18-12(2)20,10-8-11-17-14(22)23)13(21)19-15(3,4)5/h6,17H,1,7-11H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyDCNDOKPDJIBBTH-UHFFFAOYSA-N
XLogP1.79
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.79
H-Bond Donors ≤ 54
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 [4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid?
The IUPAC name of [4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid (CID 174928970) is [4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid.
What is the SMILES notation for [4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid?
The canonical SMILES for [4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid is C=CCCC(CCCNC(=O)O)(NC(C)=O)C(=O)NC(C)(C)C.
What is the InChIKey of [4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid?
The InChIKey is DCNDOKPDJIBBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-6-7-9-16(18-12(2)20,10-8-11-17-14(22)23)13(21)19-15(3,4)5/h6,17H,1,7-11H2,2-5H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of [4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid?
[4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid has a molecular weight of 327.43 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid is sourced from PubChem (CID 174928970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).