octyl (2-pentylphenyl) carbonate

C20H32O3 — CID 67181173

IUPACoctyl (2-pentylphenyl) carbonate
SMILESCCCCCCCCOC(=O)Oc1ccccc1CCCCC
InChIInChI=1S/C20H32O3/c1-3-5-7-8-9-13-17-22-20(21)23-19-16-12-11-15-18(19)14-10-6-4-2/h11-12,15-16H,3-10,13-14,17H2,1-2H3
InChIKeyPXLMNIKGCZRHFZ-UHFFFAOYSA-N
MW320.47 g/mol
LogP6.30
Rot. Bonds12

About octyl (2-pentylphenyl) carbonate

octyl (2-pentylphenyl) carbonate (PubChem CID 67181173) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is octyl (2-pentylphenyl) carbonate.

Molecular Properties

Compound Nameoctyl (2-pentylphenyl) carbonate
PubChem CID67181173
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Nameoctyl (2-pentylphenyl) carbonate
SMILESCCCCCCCCOC(=O)Oc1ccccc1CCCCC
InChIInChI=1S/C20H32O3/c1-3-5-7-8-9-13-17-22-20(21)23-19-16-12-11-15-18(19)14-10-6-4-2/h11-12,15-16H,3-10,13-14,17H2,1-2H3
InChIKeyPXLMNIKGCZRHFZ-UHFFFAOYSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 56.30
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) hexyl carbonate
CID 67178148
butyl (2-decylphenyl) carbonate
CID 67182932
hexyl (2-propylphenyl) carbonate
CID 67179757
ethyl (2-heptylphenyl) carbonate
CID 67181360
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
7-phenylheptyl (2-propylphenyl) carbonate
CID 67251381
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
4-phenylbutyl (2-propylphenyl) carbonate
CID 67258124
(2-butylphenyl) 2-phenylethyl carbonate
CID 118690309

Frequently Asked Questions

What is the IUPAC name of octyl (2-pentylphenyl) carbonate?
The IUPAC name of octyl (2-pentylphenyl) carbonate (CID 67181173) is octyl (2-pentylphenyl) carbonate.
What is the SMILES notation for octyl (2-pentylphenyl) carbonate?
The canonical SMILES for octyl (2-pentylphenyl) carbonate is CCCCCCCCOC(=O)Oc1ccccc1CCCCC.
What is the InChIKey of octyl (2-pentylphenyl) carbonate?
The InChIKey is PXLMNIKGCZRHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-5-7-8-9-13-17-22-20(21)23-19-16-12-11-15-18(19)14-10-6-4-2/h11-12,15-16H,3-10,13-14,17H2,1-2H3.
What are the key properties of octyl (2-pentylphenyl) carbonate?
octyl (2-pentylphenyl) carbonate has a molecular weight of 320.47 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2-pentylphenyl) carbonate is sourced from PubChem (CID 67181173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).