6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine

C17H27NO3 — CID 142843918

IUPAC6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine
SMILESCC1C=CC(C=O)=CC(C(=O)O)=C1.CCCN(C)CCC
InChIInChI=1S/C10H10O3.C7H17N/c1-7-2-3-8(6-11)5-9(4-7)10(12)13;1-4-6-8(3)7-5-2/h2-7H,1H3,(H,12,13);4-7H2,1-3H3
InChIKeyNOUQOROCNLVOOZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.07
Rot. Bonds6

About 6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine

6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine (PubChem CID 142843918) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine
PubChem CID142843918
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine
SMILESCC1C=CC(C=O)=CC(C(=O)O)=C1.CCCN(C)CCC
InChIInChI=1S/C10H10O3.C7H17N/c1-7-2-3-8(6-11)5-9(4-7)10(12)13;1-4-6-8(3)7-5-2/h2-7H,1H3,(H,12,13);4-7H2,1-3H3
InChIKeyNOUQOROCNLVOOZ-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine?
The IUPAC name of 6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine (CID 142843918) is 6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine?
The canonical SMILES for 6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine is CC1C=CC(C=O)=CC(C(=O)O)=C1.CCCN(C)CCC.
What is the InChIKey of 6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine?
The InChIKey is NOUQOROCNLVOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3.C7H17N/c1-7-2-3-8(6-11)5-9(4-7)10(12)13;1-4-6-8(3)7-5-2/h2-7H,1H3,(H,12,13);4-7H2,1-3H3.
What are the key properties of 6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine?
6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine has a molecular weight of 293.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 142843918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).