6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane

C19H32O — CID 90927569

IUPAC6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane
SMILESCC=CC=C(OCC1CCCCCC1)C(=CCC)CC
InChIInChI=1S/C19H32O/c1-4-7-15-19(18(6-3)12-5-2)20-16-17-13-10-8-9-11-14-17/h4,7,12,15,17H,5-6,8-11,13-14,16H2,1-3H3
InChIKeyFNYAHSRQFJUZAK-UHFFFAOYSA-N
MW276.46 g/mol
LogP6.18
Rot. Bonds7

About 6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane

6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane (PubChem CID 90927569) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane.

Molecular Properties

Compound Name6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane
PubChem CID90927569
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane
SMILESCC=CC=C(OCC1CCCCCC1)C(=CCC)CC
InChIInChI=1S/C19H32O/c1-4-7-15-19(18(6-3)12-5-2)20-16-17-13-10-8-9-11-14-17/h4,7,12,15,17H,5-6,8-11,13-14,16H2,1-3H3
InChIKeyFNYAHSRQFJUZAK-UHFFFAOYSA-N
XLogP6.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane with MolForge

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

Launch Full Analysis

Related Compounds

cis-Quinceoxepane
CID 131752305
Oxepane, 4-methyl-2-(3-methyl-1,3-butadienyl)-, [2alpha(E),4alpha]-
CID 14805471
7,9-Difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran
CID 143211279
3-Butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene
CID 86012146
1-Methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene
CID 101358687
3-Tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene
CID 101358688
1',2'-Dimethylheptyl-pyran
CID 129858207
CID 135003911
CID 135003911
(1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene
CID 135012884
(2R,4S)-4,6-dimethyl-5-(3-methylbut-3-enyl)-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyran
CID 135075597
1-Fluoro-4-[2-(4-methylidenecycloheptyl)ethoxy]bicyclo[4.1.0]hepta-2,4-diene
CID 143552609
2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 11212967

Frequently Asked Questions

What is the IUPAC name of 6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane?
The IUPAC name of 6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane (CID 90927569) is 6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane.
What is the SMILES notation for 6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane?
The canonical SMILES for 6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane is CC=CC=C(OCC1CCCCCC1)C(=CCC)CC.
What is the InChIKey of 6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane?
The InChIKey is FNYAHSRQFJUZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-4-7-15-19(18(6-3)12-5-2)20-16-17-13-10-8-9-11-14-17/h4,7,12,15,17H,5-6,8-11,13-14,16H2,1-3H3.
What are the key properties of 6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane?
6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane has a molecular weight of 276.46 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylnona-2,4,6-trien-5-yloxymethylcycloheptane is sourced from PubChem (CID 90927569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).