3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde

C21H30O — CID 90916610

IUPAC3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC=C(C)C=CC=C(C)C=CC1=C(C)CCC(C=O)C1(C)C
InChIInChI=1S/C21H30O/c1-7-16(2)9-8-10-17(3)11-14-20-18(4)12-13-19(15-22)21(20,5)6/h7-11,14-15,19H,12-13H2,1-6H3
InChIKeyYJOCBZJGLLNRLD-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.96
Rot. Bonds5

About 3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde

3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 90916610) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID90916610
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC=C(C)C=CC=C(C)C=CC1=C(C)CCC(C=O)C1(C)C
InChIInChI=1S/C21H30O/c1-7-16(2)9-8-10-17(3)11-14-20-18(4)12-13-19(15-22)21(20,5)6/h7-11,14-15,19H,12-13H2,1-6H3
InChIKeyYJOCBZJGLLNRLD-UHFFFAOYSA-N
XLogP5.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-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

Related Compounds

Retinal
CID 638015
9-Cis-Retinal
CID 6436082
13-cis-Retinal
CID 6436079
3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)-
CID 93199
alpha-Cyclocitral
CID 94143
1-p-Menthen-9-al
CID 520440
11-Cis-Retinal
CID 5280490
Abietinal
CID 443479
Vertonal
CID 101150
2,4-Dimethyl-3-cyclohexene carboxaldehyde
CID 93375
4-Oxoretinal
CID 6151363
3-Butenal, 2-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
CID 93952

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde (CID 90916610) is 3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde is CC=C(C)C=CC=C(C)C=CC1=C(C)CCC(C=O)C1(C)C.
What is the InChIKey of 3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is YJOCBZJGLLNRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O/c1-7-16(2)9-8-10-17(3)11-14-20-18(4)12-13-19(15-22)21(20,5)6/h7-11,14-15,19H,12-13H2,1-6H3.
What are the key properties of 3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde?
3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 298.47 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethylnona-1,3,5,7-tetraenyl)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 90916610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).