bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate

C41H50O3 — CID 141037858

IUPACbis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate
SMILESCC(C)CCCCCc1ccc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(CCCCCC(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H50O3/c1-31(2)11-7-5-9-13-33-15-19-35(20-16-33)37-23-27-39(28-24-37)43-41(42)44-40-29-25-38(26-30-40)36-21-17-34(18-22-36)14-10-6-8-12-32(3)4/h15-32H,5-14H2,1-4H3
InChIKeyOWZUKTIAXUSODJ-UHFFFAOYSA-N
MW590.85 g/mol
LogP12.12
Rot. Bonds16

About bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate

bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate (PubChem CID 141037858) has the molecular formula C41H50O3 and a molecular weight of 590.85 g/mol. Its IUPAC name is bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate.

Molecular Properties

Compound Namebis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate
PubChem CID141037858
Molecular FormulaC41H50O3
Molecular Weight590.85 g/mol
Exact Mass590.38
IUPAC Namebis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate
SMILESCC(C)CCCCCc1ccc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(CCCCCC(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H50O3/c1-31(2)11-7-5-9-13-33-15-19-35(20-16-33)37-23-27-39(28-24-37)43-41(42)44-40-29-25-38(26-30-40)36-21-17-34(18-22-36)14-10-6-8-12-32(3)4/h15-32H,5-14H2,1-4H3
InChIKeyOWZUKTIAXUSODJ-UHFFFAOYSA-N
XLogP12.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate
CID 172795695
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
1,4-bis(8-methylnonyl)benzene;phosphorous acid
CID 175244550
4-(6-methylheptyl)benzoic acid
CID 70349425
[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945846
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657519

Frequently Asked Questions

What is the IUPAC name of bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate?
The IUPAC name of bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate (CID 141037858) is bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate.
What is the SMILES notation for bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate?
The canonical SMILES for bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate is CC(C)CCCCCc1ccc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(CCCCCC(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate?
The InChIKey is OWZUKTIAXUSODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50O3/c1-31(2)11-7-5-9-13-33-15-19-35(20-16-33)37-23-27-39(28-24-37)43-41(42)44-40-29-25-38(26-30-40)36-21-17-34(18-22-36)14-10-6-8-12-32(3)4/h15-32H,5-14H2,1-4H3.
What are the key properties of bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate?
bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate has a molecular weight of 590.85 g/mol, XLogP of 12.12, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate is sourced from PubChem (CID 141037858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).