[4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate

C25H32O6 — CID 161475917

IUPAC[4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate
SMILESCCCc1cc(C(C)(C)c2ccc(OC(=O)OC)c(CCC)c2)ccc1OC(=O)OC
InChIInChI=1S/C25H32O6/c1-7-9-17-15-19(11-13-21(17)30-23(26)28-5)25(3,4)20-12-14-22(31-24(27)29-6)18(16-20)10-8-2/h11-16H,7-10H2,1-6H3
InChIKeyWDSCJMBUIVVLQE-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.21
Rot. Bonds8

About [4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate

[4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate (PubChem CID 161475917) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is [4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate
PubChem CID161475917
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name[4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate
SMILESCCCc1cc(C(C)(C)c2ccc(OC(=O)OC)c(CCC)c2)ccc1OC(=O)OC
InChIInChI=1S/C25H32O6/c1-7-9-17-15-19(11-13-21(17)30-23(26)28-5)25(3,4)20-12-14-22(31-24(27)29-6)18(16-20)10-8-2/h11-16H,7-10H2,1-6H3
InChIKeyWDSCJMBUIVVLQE-UHFFFAOYSA-N
XLogP6.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-ethyl-4-[2-(3-ethyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 59739200
[2-methoxy-5-[(4-methoxy-5-methoxycarbonyloxy-2-propylphenyl)methyl]-4-propylphenyl] methyl carbonate
CID 175925760
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
bis(2-propylphenyl) carbonate
CID 66781525
(2-ethylphenyl) methyl carbonate
CID 67179071
[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane
CID 145491393
[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate
CID 59544142
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
[4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate
CID 59544146
[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate
CID 131988221
[2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl]-4-[2-[3-[3-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]-4-methoxyphenyl]propan-2-yl]phenyl] acetate
CID 88958636
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate?
The IUPAC name of [4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate (CID 161475917) is [4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate.
What is the SMILES notation for [4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate?
The canonical SMILES for [4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate is CCCc1cc(C(C)(C)c2ccc(OC(=O)OC)c(CCC)c2)ccc1OC(=O)OC.
What is the InChIKey of [4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate?
The InChIKey is WDSCJMBUIVVLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-7-9-17-15-19(11-13-21(17)30-23(26)28-5)25(3,4)20-12-14-22(31-24(27)29-6)18(16-20)10-8-2/h11-16H,7-10H2,1-6H3.
What are the key properties of [4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate?
[4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate has a molecular weight of 428.53 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate is sourced from PubChem (CID 161475917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).