bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate

C23H30O3 — CID 139767424

IUPACbis[2-methyl-3-(2-methylpropyl)phenyl] carbonate
SMILESCc1c(CC(C)C)cccc1OC(=O)Oc1cccc(CC(C)C)c1C
InChIInChI=1S/C23H30O3/c1-15(2)13-19-9-7-11-21(17(19)5)25-23(24)26-22-12-8-10-20(18(22)6)14-16(3)4/h7-12,15-16H,13-14H2,1-6H3
InChIKeyCLRVPWABBOVDKR-UHFFFAOYSA-N
MW354.49 g/mol
LogP6.28
Rot. Bonds6

About bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate

bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate (PubChem CID 139767424) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate.

Molecular Properties

Compound Namebis[2-methyl-3-(2-methylpropyl)phenyl] carbonate
PubChem CID139767424
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Namebis[2-methyl-3-(2-methylpropyl)phenyl] carbonate
SMILESCc1c(CC(C)C)cccc1OC(=O)Oc1cccc(CC(C)C)c1C
InChIInChI=1S/C23H30O3/c1-15(2)13-19-9-7-11-21(17(19)5)25-23(24)26-22-12-8-10-20(18(22)6)14-16(3)4/h7-12,15-16H,13-14H2,1-6H3
InChIKeyCLRVPWABBOVDKR-UHFFFAOYSA-N
XLogP6.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-(2-methylpropoxycarbonyloxy)phenyl] 2-methylpropyl carbonate
CID 6429237
bis(2,3-dimethylphenyl) carbonate
CID 23435013
(2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate
CID 69334519
[2-(2-methylpropyl)phenyl] 2-fluoroacetate
CID 150064883
[2-chloro-3-(2-methylpropyl)phenyl] propanoate
CID 67822208
(2,3-dimethylphenyl) (2-propylphenyl) carbonate
CID 67179085
[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
CID 90031644
bis[2-[4-(2-methylpropyl)phenyl]phenyl] carbonate
CID 66629489
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541
ethyl 3-(2-ethoxycarbonyloxyphenyl)-2-methylpropanoate
CID 122517254
[2-(bromomethyl)phenyl] methyl carbonate
CID 122649168
2-(2-methylpropyl)benzenecarboperoxoic acid
CID 87614566

Frequently Asked Questions

What is the IUPAC name of bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate?
The IUPAC name of bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate (CID 139767424) is bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate.
What is the SMILES notation for bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate?
The canonical SMILES for bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate is Cc1c(CC(C)C)cccc1OC(=O)Oc1cccc(CC(C)C)c1C.
What is the InChIKey of bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate?
The InChIKey is CLRVPWABBOVDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-15(2)13-19-9-7-11-21(17(19)5)25-23(24)26-22-12-8-10-20(18(22)6)14-16(3)4/h7-12,15-16H,13-14H2,1-6H3.
What are the key properties of bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate?
bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate has a molecular weight of 354.49 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate is sourced from PubChem (CID 139767424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).