bis(1-phenyloctyl) carbonate

C29H42O3 — CID 67179048

IUPACbis(1-phenyloctyl) carbonate
SMILESCCCCCCCC(OC(=O)OC(CCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H42O3/c1-3-5-7-9-17-23-27(25-19-13-11-14-20-25)31-29(30)32-28(24-18-10-8-6-4-2)26-21-15-12-16-22-26/h11-16,19-22,27-28H,3-10,17-18,23-24H2,1-2H3
InChIKeyKXXXIHJAZNWQGN-UHFFFAOYSA-N
MW438.65 g/mol
LogP9.34
Rot. Bonds16

About bis(1-phenyloctyl) carbonate

bis(1-phenyloctyl) carbonate (PubChem CID 67179048) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is bis(1-phenyloctyl) carbonate.

Molecular Properties

Compound Namebis(1-phenyloctyl) carbonate
PubChem CID67179048
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Namebis(1-phenyloctyl) carbonate
SMILESCCCCCCCC(OC(=O)OC(CCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H42O3/c1-3-5-7-9-17-23-27(25-19-13-11-14-20-25)31-29(30)32-28(24-18-10-8-6-4-2)26-21-15-12-16-22-26/h11-16,19-22,27-28H,3-10,17-18,23-24H2,1-2H3
InChIKeyKXXXIHJAZNWQGN-UHFFFAOYSA-N
XLogP9.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 59.34
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

1-phenyloctyl propyl carbonate
CID 67180869
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042
1-phenylpentyl 2-octyldecanoate
CID 129279318
1-phenylpentyl 2-hexyloctanoate
CID 129279315
1-phenylpentyl 2-decyldodecanoate
CID 129279378
1-phenylhexyl benzoate
CID 57263824
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
(2-butylphenyl) 1-phenyloctyl carbonate
CID 67182433
[(1S)-1-phenylpentyl] acetate
CID 12651064
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate
CID 10880432

Frequently Asked Questions

What is the IUPAC name of bis(1-phenyloctyl) carbonate?
The IUPAC name of bis(1-phenyloctyl) carbonate (CID 67179048) is bis(1-phenyloctyl) carbonate.
What is the SMILES notation for bis(1-phenyloctyl) carbonate?
The canonical SMILES for bis(1-phenyloctyl) carbonate is CCCCCCCC(OC(=O)OC(CCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of bis(1-phenyloctyl) carbonate?
The InChIKey is KXXXIHJAZNWQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-3-5-7-9-17-23-27(25-19-13-11-14-20-25)31-29(30)32-28(24-18-10-8-6-4-2)26-21-15-12-16-22-26/h11-16,19-22,27-28H,3-10,17-18,23-24H2,1-2H3.
What are the key properties of bis(1-phenyloctyl) carbonate?
bis(1-phenyloctyl) carbonate has a molecular weight of 438.65 g/mol, XLogP of 9.34, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-phenyloctyl) carbonate is sourced from PubChem (CID 67179048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).