4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal

C17H30O2 — CID 163879762

IUPAC4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal
SMILESCC1=CCC(OC(CCC=O)CCC(C)C)CC1C
InChIInChI=1S/C17H30O2/c1-13(2)7-9-16(6-5-11-18)19-17-10-8-14(3)15(4)12-17/h8,11,13,15-17H,5-7,9-10,12H2,1-4H3
InChIKeyPSCPGNYZXKQYQF-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.53
Rot. Bonds8

About 4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal

4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal (PubChem CID 163879762) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal.

Molecular Properties

Compound Name4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal
PubChem CID163879762
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal
SMILESCC1=CCC(OC(CCC=O)CCC(C)C)CC1C
InChIInChI=1S/C17H30O2/c1-13(2)7-9-16(6-5-11-18)19-17-10-8-14(3)15(4)12-17/h8,11,13,15-17H,5-7,9-10,12H2,1-4H3
InChIKeyPSCPGNYZXKQYQF-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal 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 4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal?
The IUPAC name of 4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal (CID 163879762) is 4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal.
What is the SMILES notation for 4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal?
The canonical SMILES for 4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal is CC1=CCC(OC(CCC=O)CCC(C)C)CC1C.
What is the InChIKey of 4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal?
The InChIKey is PSCPGNYZXKQYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-13(2)7-9-16(6-5-11-18)19-17-10-8-14(3)15(4)12-17/h8,11,13,15-17H,5-7,9-10,12H2,1-4H3.
What are the key properties of 4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal?
4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal has a molecular weight of 266.42 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylcyclohex-3-en-1-yl)oxy-7-methyloctanal is sourced from PubChem (CID 163879762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).