1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid

C14H21NO4 — CID 61291824

IUPAC1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(N2C(=O)CCCCC2=O)CC1
InChIInChI=1S/C14H21NO4/c1-10-6-8-14(9-7-10,13(18)19)15-11(16)4-2-3-5-12(15)17/h10H,2-9H2,1H3,(H,18,19)
InChIKeyCIXRIAPXDZXHPT-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.95
Rot. Bonds2

About 1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid

1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 61291824) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID61291824
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(N2C(=O)CCCCC2=O)CC1
InChIInChI=1S/C14H21NO4/c1-10-6-8-14(9-7-10,13(18)19)15-11(16)4-2-3-5-12(15)17/h10H,2-9H2,1H3,(H,18,19)
InChIKeyCIXRIAPXDZXHPT-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid (CID 61291824) is 1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)(N2C(=O)CCCCC2=O)CC1.
What is the InChIKey of 1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is CIXRIAPXDZXHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10-6-8-14(9-7-10,13(18)19)15-11(16)4-2-3-5-12(15)17/h10H,2-9H2,1H3,(H,18,19).
What are the key properties of 1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid?
1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dioxoazepan-1-yl)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61291824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).