(4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde

C15H22O3 — CID 162989011

IUPAC(4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde
SMILESCC(C)C(=O)CC[C@]1(C)CC=C(C=O)CCC1=O
InChIInChI=1S/C15H22O3/c1-11(2)13(17)7-9-15(3)8-6-12(10-16)4-5-14(15)18/h6,10-11H,4-5,7-9H2,1-3H3/t15-/m0/s1
InChIKeyQIEVEAOIHTYATD-HNNXBMFYSA-N
MW250.34 g/mol
LogP2.88
Rot. Bonds5

About (4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde

(4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde (PubChem CID 162989011) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde.

Molecular Properties

Compound Name(4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde
PubChem CID162989011
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde
SMILESCC(C)C(=O)CC[C@]1(C)CC=C(C=O)CCC1=O
InChIInChI=1S/C15H22O3/c1-11(2)13(17)7-9-15(3)8-6-12(10-16)4-5-14(15)18/h6,10-11H,4-5,7-9H2,1-3H3/t15-/m0/s1
InChIKeyQIEVEAOIHTYATD-HNNXBMFYSA-N
XLogP2.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde?
The IUPAC name of (4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde (CID 162989011) is (4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde.
What is the SMILES notation for (4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde?
The canonical SMILES for (4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde is CC(C)C(=O)CC[C@]1(C)CC=C(C=O)CCC1=O.
What is the InChIKey of (4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde?
The InChIKey is QIEVEAOIHTYATD-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(2)13(17)7-9-15(3)8-6-12(10-16)4-5-14(15)18/h6,10-11H,4-5,7-9H2,1-3H3/t15-/m0/s1.
What are the key properties of (4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde?
(4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde has a molecular weight of 250.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-4-(4-methyl-3-oxopentyl)-5-oxocycloheptene-1-carbaldehyde is sourced from PubChem (CID 162989011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).