carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate

C31H46O5 — CID 174362485

IUPACcarbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
SMILESCCCCCCCCCCCCCCCC(c1ccccc1)c1ccccc1C(=O)OC.O=C(O)O
InChIInChI=1S/C30H44O2.CH2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-27(26-21-16-15-17-22-26)28-24-19-20-25-29(28)30(31)32-2;2-1(3)4/h15-17,19-22,24-25,27H,3-14,18,23H2,1-2H3;(H2,2,3,4)
InChIKeyUPGANLOINJWCBN-UHFFFAOYSA-N
MW498.70 g/mol
LogP9.31
Rot. Bonds17

About carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate

carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate (PubChem CID 174362485) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate.

Molecular Properties

Compound Namecarbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
PubChem CID174362485
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Namecarbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
SMILESCCCCCCCCCCCCCCCC(c1ccccc1)c1ccccc1C(=O)OC.O=C(O)O
InChIInChI=1S/C30H44O2.CH2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-27(26-21-16-15-17-22-26)28-24-19-20-25-29(28)30(31)32-2;2-1(3)4/h15-17,19-22,24-25,27H,3-14,18,23H2,1-2H3;(H2,2,3,4)
InChIKeyUPGANLOINJWCBN-UHFFFAOYSA-N
XLogP9.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenylnonyl)phenol
CID 67177643
2-(1-phenylbutyl)benzenecarboperoxoic acid
CID 175075603
4-[1-(2-phosphanylcarbonylphenyl)decyl]benzoyl iodide
CID 170367659
2-(1-phenylbutyl)benzoic acid
CID 118163861
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053
methyl 2-(2-methyldecylamino)benzoate
CID 3023984
[8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate
CID 67179642
methyl 2-phenylheptanoate
CID 143443478
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
methyl 3-phenylundecanoate
CID 608715
2-(1-phenylpentyl)phenol
CID 19601156
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362

Frequently Asked Questions

What is the IUPAC name of carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate?
The IUPAC name of carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate (CID 174362485) is carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate.
What is the SMILES notation for carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate?
The canonical SMILES for carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate is CCCCCCCCCCCCCCCC(c1ccccc1)c1ccccc1C(=O)OC.O=C(O)O.
What is the InChIKey of carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate?
The InChIKey is UPGANLOINJWCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O2.CH2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-27(26-21-16-15-17-22-26)28-24-19-20-25-29(28)30(31)32-2;2-1(3)4/h15-17,19-22,24-25,27H,3-14,18,23H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate?
carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate has a molecular weight of 498.70 g/mol, XLogP of 9.31, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate is sourced from PubChem (CID 174362485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).