bis[(4-pentylphenyl)-phenylmethyl] carbonate

C37H42O3 — CID 67179392

IUPACbis[(4-pentylphenyl)-phenylmethyl] carbonate
SMILESCCCCCc1ccc(C(OC(=O)OC(c2ccccc2)c2ccc(CCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C37H42O3/c1-3-5-9-15-29-21-25-33(26-22-29)35(31-17-11-7-12-18-31)39-37(38)40-36(32-19-13-8-14-20-32)34-27-23-30(24-28-34)16-10-6-4-2/h7-8,11-14,17-28,35-36H,3-6,9-10,15-16H2,1-2H3
InChIKeyOTCGOWCSXMQROM-UHFFFAOYSA-N
MW534.74 g/mol
LogP10.18
Rot. Bonds14

About bis[(4-pentylphenyl)-phenylmethyl] carbonate

bis[(4-pentylphenyl)-phenylmethyl] carbonate (PubChem CID 67179392) has the molecular formula C37H42O3 and a molecular weight of 534.74 g/mol. Its IUPAC name is bis[(4-pentylphenyl)-phenylmethyl] carbonate.

Molecular Properties

Compound Namebis[(4-pentylphenyl)-phenylmethyl] carbonate
PubChem CID67179392
Molecular FormulaC37H42O3
Molecular Weight534.74 g/mol
Exact Mass534.31
IUPAC Namebis[(4-pentylphenyl)-phenylmethyl] carbonate
SMILESCCCCCc1ccc(C(OC(=O)OC(c2ccccc2)c2ccc(CCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C37H42O3/c1-3-5-9-15-29-21-25-33(26-22-29)35(31-17-11-7-12-18-31)39-37(38)40-36(32-19-13-8-14-20-32)34-27-23-30(24-28-34)16-10-6-4-2/h7-8,11-14,17-28,35-36H,3-6,9-10,15-16H2,1-2H3
InChIKeyOTCGOWCSXMQROM-UHFFFAOYSA-N
XLogP10.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;pentylbenzene
CID 157127683
benzhydryl hexacosanoate
CID 23119643
[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
CID 19742466
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
bis(1-phenyloctyl) carbonate
CID 67179048
cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane
CID 157275582
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
hexylbenzene;hydrogen peroxide
CID 90001206
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
heptyl 7-phenylheptyl carbonate
CID 67251382
1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193

Frequently Asked Questions

What is the IUPAC name of bis[(4-pentylphenyl)-phenylmethyl] carbonate?
The IUPAC name of bis[(4-pentylphenyl)-phenylmethyl] carbonate (CID 67179392) is bis[(4-pentylphenyl)-phenylmethyl] carbonate.
What is the SMILES notation for bis[(4-pentylphenyl)-phenylmethyl] carbonate?
The canonical SMILES for bis[(4-pentylphenyl)-phenylmethyl] carbonate is CCCCCc1ccc(C(OC(=O)OC(c2ccccc2)c2ccc(CCCCC)cc2)c2ccccc2)cc1.
What is the InChIKey of bis[(4-pentylphenyl)-phenylmethyl] carbonate?
The InChIKey is OTCGOWCSXMQROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42O3/c1-3-5-9-15-29-21-25-33(26-22-29)35(31-17-11-7-12-18-31)39-37(38)40-36(32-19-13-8-14-20-32)34-27-23-30(24-28-34)16-10-6-4-2/h7-8,11-14,17-28,35-36H,3-6,9-10,15-16H2,1-2H3.
What are the key properties of bis[(4-pentylphenyl)-phenylmethyl] carbonate?
bis[(4-pentylphenyl)-phenylmethyl] carbonate has a molecular weight of 534.74 g/mol, XLogP of 10.18, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-pentylphenyl)-phenylmethyl] carbonate is sourced from PubChem (CID 67179392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).