oct-7-ynylcarbamic acid

C9H15NO2 — CID 174966346

IUPACoct-7-ynylcarbamic acid
SMILESC#CCCCCCCNC(=O)O
InChIInChI=1S/C9H15NO2/c1-2-3-4-5-6-7-8-10-9(11)12/h1,10H,3-8H2,(H,11,12)
InChIKeyFWEDDPFRBQGKGQ-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.84
Rot. Bonds6

About oct-7-ynylcarbamic acid

oct-7-ynylcarbamic acid (PubChem CID 174966346) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is oct-7-ynylcarbamic acid.

Molecular Properties

Compound Nameoct-7-ynylcarbamic acid
PubChem CID174966346
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameoct-7-ynylcarbamic acid
SMILESC#CCCCCCCNC(=O)O
InChIInChI=1S/C9H15NO2/c1-2-3-4-5-6-7-8-10-9(11)12/h1,10H,3-8H2,(H,11,12)
InChIKeyFWEDDPFRBQGKGQ-UHFFFAOYSA-N
XLogP1.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-cyanopentylcarbamic acid;hydrochloride
CID 88781011
methyl N-hex-5-ynylcarbamate
CID 103758218
1-hex-5-ynyl-3-methylurea
CID 103757181
7-iodohept-6-ynylcarbamic acid
CID 57116926
6-(hex-5-ynylamino)hexanoic acid
CID 106212008
N-hex-5-ynylcyclopropanecarboxamide
CID 103758008
phenyl N-hex-5-ynylcarbamate
CID 103758023
2-cyano-N-hex-5-ynylacetamide
CID 104920077
2-bromo-N-hex-5-ynylpropanamide
CID 106211130
N-hex-5-ynyl-2-methylsulfonylacetamide
CID 103758108
N-hex-5-ynyl-3,3-dimethylbutanamide
CID 103758094
3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 106208698

Frequently Asked Questions

What is the IUPAC name of oct-7-ynylcarbamic acid?
The IUPAC name of oct-7-ynylcarbamic acid (CID 174966346) is oct-7-ynylcarbamic acid.
What is the SMILES notation for oct-7-ynylcarbamic acid?
The canonical SMILES for oct-7-ynylcarbamic acid is C#CCCCCCCNC(=O)O.
What is the InChIKey of oct-7-ynylcarbamic acid?
The InChIKey is FWEDDPFRBQGKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-4-5-6-7-8-10-9(11)12/h1,10H,3-8H2,(H,11,12).
What are the key properties of oct-7-ynylcarbamic acid?
oct-7-ynylcarbamic acid has a molecular weight of 169.22 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-ynylcarbamic acid is sourced from PubChem (CID 174966346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).