(2-methylphenyl) (2-octylphenyl) carbonate

C22H28O3 — CID 67181635

IUPAC(2-methylphenyl) (2-octylphenyl) carbonate
SMILESCCCCCCCCc1ccccc1OC(=O)Oc1ccccc1C
InChIInChI=1S/C22H28O3/c1-3-4-5-6-7-8-14-19-15-10-12-17-21(19)25-22(23)24-20-16-11-9-13-18(20)2/h9-13,15-17H,3-8,14H2,1-2H3
InChIKeyBMNUESQNIQUCIP-UHFFFAOYSA-N
MW340.46 g/mol
LogP6.48
Rot. Bonds9

About (2-methylphenyl) (2-octylphenyl) carbonate

(2-methylphenyl) (2-octylphenyl) carbonate (PubChem CID 67181635) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (2-methylphenyl) (2-octylphenyl) carbonate.

Molecular Properties

Compound Name(2-methylphenyl) (2-octylphenyl) carbonate
PubChem CID67181635
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(2-methylphenyl) (2-octylphenyl) carbonate
SMILESCCCCCCCCc1ccccc1OC(=O)Oc1ccccc1C
InChIInChI=1S/C22H28O3/c1-3-4-5-6-7-8-14-19-15-10-12-17-21(19)25-22(23)24-20-16-11-9-13-18(20)2/h9-13,15-17H,3-8,14H2,1-2H3
InChIKeyBMNUESQNIQUCIP-UHFFFAOYSA-N
XLogP6.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 56.48
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

(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
butyl (2-decylphenyl) carbonate
CID 67182932
bis(2,3-dihexylphenyl) carbonate
CID 67179233
methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate
CID 22994794
(2-hexylphenyl) propanoate
CID 173224312
(2-pentylphenyl) hydrogen carbonate
CID 66866102
bis(2-propylphenyl) carbonate
CID 66781525

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) (2-octylphenyl) carbonate?
The IUPAC name of (2-methylphenyl) (2-octylphenyl) carbonate (CID 67181635) is (2-methylphenyl) (2-octylphenyl) carbonate.
What is the SMILES notation for (2-methylphenyl) (2-octylphenyl) carbonate?
The canonical SMILES for (2-methylphenyl) (2-octylphenyl) carbonate is CCCCCCCCc1ccccc1OC(=O)Oc1ccccc1C.
What is the InChIKey of (2-methylphenyl) (2-octylphenyl) carbonate?
The InChIKey is BMNUESQNIQUCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-4-5-6-7-8-14-19-15-10-12-17-21(19)25-22(23)24-20-16-11-9-13-18(20)2/h9-13,15-17H,3-8,14H2,1-2H3.
What are the key properties of (2-methylphenyl) (2-octylphenyl) carbonate?
(2-methylphenyl) (2-octylphenyl) carbonate has a molecular weight of 340.46 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) (2-octylphenyl) carbonate is sourced from PubChem (CID 67181635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).