methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate

C31H44O5 — CID 22994794

IUPACmethyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate
SMILESCCCCCCCCCCCCCCCCc1ccccc1OC(=O)Oc1ccccc1C(=O)OC
InChIInChI=1S/C31H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-22-17-19-24-28(26)35-31(33)36-29-25-20-18-23-27(29)30(32)34-2/h17-20,22-25H,3-16,21H2,1-2H3
InChIKeyVKJZLYKOUUYTJR-UHFFFAOYSA-N
MW496.69 g/mol
LogP9.07
Rot. Bonds18

About methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate

methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate (PubChem CID 22994794) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate
PubChem CID22994794
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Namemethyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate
SMILESCCCCCCCCCCCCCCCCc1ccccc1OC(=O)Oc1ccccc1C(=O)OC
InChIInChI=1S/C31H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-22-17-19-24-28(26)35-31(33)36-29-25-20-18-23-27(29)30(32)34-2/h17-20,22-25H,3-16,21H2,1-2H3
InChIKeyVKJZLYKOUUYTJR-UHFFFAOYSA-N
XLogP9.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-(2-butylphenoxy)carbonyloxybenzoate
CID 22994750
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
octyl (2-pentylphenyl) carbonate
CID 67181173
butyl (2-decylphenyl) carbonate
CID 67182932
(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
CID 54026467
methyl 2-(3,5-dibutylphenoxy)carbonyloxybenzoate
CID 21467781
(2-pentylphenyl) 2-phenylbenzoate
CID 150686232
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
(2-hexylphenyl) propanoate
CID 173224312

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate?
The IUPAC name of methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate (CID 22994794) is methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate.
What is the SMILES notation for methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate?
The canonical SMILES for methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate is CCCCCCCCCCCCCCCCc1ccccc1OC(=O)Oc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate?
The InChIKey is VKJZLYKOUUYTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-22-17-19-24-28(26)35-31(33)36-29-25-20-18-23-27(29)30(32)34-2/h17-20,22-25H,3-16,21H2,1-2H3.
What are the key properties of methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate?
methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate has a molecular weight of 496.69 g/mol, XLogP of 9.07, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate is sourced from PubChem (CID 22994794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).