3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid

C15H27NO3 — CID 18723765

IUPAC3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid
SMILESC=C(CC(CC(=O)O)C(=O)NCC)CC(C)(C)CC
InChIInChI=1S/C15H27NO3/c1-6-15(4,5)10-11(3)8-12(9-13(17)18)14(19)16-7-2/h12H,3,6-10H2,1-2,4-5H3,(H,16,19)(H,17,18)
InChIKeySGGCKHSBRHUMER-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.99
Rot. Bonds9

About 3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid

3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid (PubChem CID 18723765) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid.

Molecular Properties

Compound Name3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid
PubChem CID18723765
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid
SMILESC=C(CC(CC(=O)O)C(=O)NCC)CC(C)(C)CC
InChIInChI=1S/C15H27NO3/c1-6-15(4,5)10-11(3)8-12(9-13(17)18)14(19)16-7-2/h12H,3,6-10H2,1-2,4-5H3,(H,16,19)(H,17,18)
InChIKeySGGCKHSBRHUMER-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid?
The IUPAC name of 3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid (CID 18723765) is 3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid.
What is the SMILES notation for 3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid?
The canonical SMILES for 3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid is C=C(CC(CC(=O)O)C(=O)NCC)CC(C)(C)CC.
What is the InChIKey of 3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid?
The InChIKey is SGGCKHSBRHUMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-6-15(4,5)10-11(3)8-12(9-13(17)18)14(19)16-7-2/h12H,3,6-10H2,1-2,4-5H3,(H,16,19)(H,17,18).
What are the key properties of 3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid?
3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid has a molecular weight of 269.38 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylcarbamoyl)-7,7-dimethyl-5-methylidenenonanoic acid is sourced from PubChem (CID 18723765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).