bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate

C25H34O5 — CID 90300736

IUPACbis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate
SMILESCCCOC(C)c1cc(C)ccc1OC(=O)Oc1ccc(C)cc1C(C)OCCC
InChIInChI=1S/C25H34O5/c1-7-13-27-19(5)21-15-17(3)9-11-23(21)29-25(26)30-24-12-10-18(4)16-22(24)20(6)28-14-8-2/h9-12,15-16,19-20H,7-8,13-14H2,1-6H3
InChIKeySFEAQTYWDKEXLY-UHFFFAOYSA-N
MW414.54 g/mol
LogP6.86
Rot. Bonds10

About bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate

bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate (PubChem CID 90300736) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate.

Molecular Properties

Compound Namebis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate
PubChem CID90300736
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Namebis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate
SMILESCCCOC(C)c1cc(C)ccc1OC(=O)Oc1ccc(C)cc1C(C)OCCC
InChIInChI=1S/C25H34O5/c1-7-13-27-19(5)21-15-17(3)9-11-23(21)29-25(26)30-24-12-10-18(4)16-22(24)20(6)28-14-8-2/h9-12,15-16,19-20H,7-8,13-14H2,1-6H3
InChIKeySFEAQTYWDKEXLY-UHFFFAOYSA-N
XLogP6.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-2-(1-propoxyethyl)benzene
CID 57176730
ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78936226
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
2-[2-(1-hydroxyethyl)-4-methylphenoxy]-N-propylpropanamide
CID 43505240
(4-methyl-2-propan-2-ylphenyl) N-methylcarbamate
CID 12953311
ethyl 2-hydroxy-2-(2-methoxy-5-methylphenyl)acetate
CID 10775496
2-(2,5-dimethylphenyl)-2-(2-hydroxyethoxy)acetic acid
CID 103377595
2-(2-methoxy-5-methylphenyl)pentan-3-one
CID 79308264
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
(1R)-1-(4-methyl-2-propoxyphenyl)ethanol
CID 63650759
1-(2,5-dimethylphenyl)-2-(2-propoxyethoxy)propan-1-one
CID 55231661
2-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]pentanoic acid
CID 83041581

Frequently Asked Questions

What is the IUPAC name of bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate?
The IUPAC name of bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate (CID 90300736) is bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate.
What is the SMILES notation for bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate?
The canonical SMILES for bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate is CCCOC(C)c1cc(C)ccc1OC(=O)Oc1ccc(C)cc1C(C)OCCC.
What is the InChIKey of bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate?
The InChIKey is SFEAQTYWDKEXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5/c1-7-13-27-19(5)21-15-17(3)9-11-23(21)29-25(26)30-24-12-10-18(4)16-22(24)20(6)28-14-8-2/h9-12,15-16,19-20H,7-8,13-14H2,1-6H3.
What are the key properties of bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate?
bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate has a molecular weight of 414.54 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate is sourced from PubChem (CID 90300736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).