1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid

C14H21NO3 — CID 123195454

IUPAC1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid
SMILESCC(C)=CCCC(C)=CC(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C14H21NO3/c1-10(2)5-4-6-11(3)9-12(16)15-14(7-8-14)13(17)18/h5,9H,4,6-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyJBTLHWBHQAANCT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.41
Rot. Bonds6

About 1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid

1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid (PubChem CID 123195454) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid
PubChem CID123195454
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid
SMILESCC(C)=CCCC(C)=CC(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C14H21NO3/c1-10(2)5-4-6-11(3)9-12(16)15-14(7-8-14)13(17)18/h5,9H,4,6-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyJBTLHWBHQAANCT-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid (CID 123195454) is 1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid is CC(C)=CCCC(C)=CC(=O)NC1(C(=O)O)CC1.
What is the InChIKey of 1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid?
The InChIKey is JBTLHWBHQAANCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)5-4-6-11(3)9-12(16)15-14(7-8-14)13(17)18/h5,9H,4,6-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid?
1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123195454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).