6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid

C21H23NO2 — CID 91023109

IUPAC6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid
SMILESCC(C)(C)C#CC=CCN(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C21H23NO2/c1-21(2,3)14-7-4-8-15-22(20(23)24)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)
InChIKeyJOPSZRLZFVYEAL-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.93
Rot. Bonds4

About 6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid

6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid (PubChem CID 91023109) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid.

Molecular Properties

Compound Name6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid
PubChem CID91023109
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid
SMILESCC(C)(C)C#CC=CCN(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C21H23NO2/c1-21(2,3)14-7-4-8-15-22(20(23)24)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)
InChIKeyJOPSZRLZFVYEAL-UHFFFAOYSA-N
XLogP4.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid?
The IUPAC name of 6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid (CID 91023109) is 6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid.
What is the SMILES notation for 6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid?
The canonical SMILES for 6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid is CC(C)(C)C#CC=CCN(Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid?
The InChIKey is JOPSZRLZFVYEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21(2,3)14-7-4-8-15-22(20(23)24)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24).
What are the key properties of 6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid?
6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid has a molecular weight of 321.42 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid is sourced from PubChem (CID 91023109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).