4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde

C31H38O5 — CID 143796707

IUPAC4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde
SMILESCc1cc(OCC[C@@H]2COC(C)(C)O2)cc(C)c1C1=CC=CC(C)(COc2ccc(C=O)cc2)C1C
InChIInChI=1S/C31H38O5/c1-21-16-27(33-15-13-26-19-35-30(4,5)36-26)17-22(2)29(21)28-8-7-14-31(6,23(28)3)20-34-25-11-9-24(18-32)10-12-25/h7-12,14,16-18,23,26H,13,15,19-20H2,1-6H3/t23?,26-,31?/m1/s1
InChIKeyFEJQISZRUVUHFH-HBAHMMHKSA-N
MW490.64 g/mol
LogP6.71
Rot. Bonds9

About 4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde

4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde (PubChem CID 143796707) has the molecular formula C31H38O5 and a molecular weight of 490.64 g/mol. Its IUPAC name is 4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde
PubChem CID143796707
Molecular FormulaC31H38O5
Molecular Weight490.64 g/mol
Exact Mass490.27
IUPAC Name4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde
SMILESCc1cc(OCC[C@@H]2COC(C)(C)O2)cc(C)c1C1=CC=CC(C)(COc2ccc(C=O)cc2)C1C
InChIInChI=1S/C31H38O5/c1-21-16-27(33-15-13-26-19-35-30(4,5)36-26)17-22(2)29(21)28-8-7-14-31(6,23(28)3)20-34-25-11-9-24(18-32)10-12-25/h7-12,14,16-18,23,26H,13,15,19-20H2,1-6H3/t23?,26-,31?/m1/s1
InChIKeyFEJQISZRUVUHFH-HBAHMMHKSA-N
XLogP6.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde with MolForge

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Related Compounds

4-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 121483527
6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde
CID 89017829
4-[4-(oxiran-2-yl)butoxy]benzaldehyde
CID 147953263
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
CID 66834871
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-propoxyphenyl)methyl]methanamine
CID 107386605
N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 107386145
2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde
CID 86653794
4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde
CID 2219741
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
(4S)-2,2-dimethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CID 57225291
5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-8-methoxybicyclo[4.2.0]octa-1,3,5,7-tetraen-7-ol
CID 70837608

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde?
The IUPAC name of 4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde (CID 143796707) is 4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde is Cc1cc(OCC[C@@H]2COC(C)(C)O2)cc(C)c1C1=CC=CC(C)(COc2ccc(C=O)cc2)C1C.
What is the InChIKey of 4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde?
The InChIKey is FEJQISZRUVUHFH-HBAHMMHKSA-N. The full InChI is InChI=1S/C31H38O5/c1-21-16-27(33-15-13-26-19-35-30(4,5)36-26)17-22(2)29(21)28-8-7-14-31(6,23(28)3)20-34-25-11-9-24(18-32)10-12-25/h7-12,14,16-18,23,26H,13,15,19-20H2,1-6H3/t23?,26-,31?/m1/s1.
What are the key properties of 4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde?
4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde has a molecular weight of 490.64 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-2,6-dimethylphenyl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]methoxy]benzaldehyde is sourced from PubChem (CID 143796707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).