butyl (2-decylphenyl) carbonate

C21H34O3 — CID 67182932

IUPACbutyl (2-decylphenyl) carbonate
SMILESCCCCCCCCCCc1ccccc1OC(=O)OCCCC
InChIInChI=1S/C21H34O3/c1-3-5-7-8-9-10-11-12-15-19-16-13-14-17-20(19)24-21(22)23-18-6-4-2/h13-14,16-17H,3-12,15,18H2,1-2H3
InChIKeyOWCYPWPMOSTWMR-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.69
Rot. Bonds13

About butyl (2-decylphenyl) carbonate

butyl (2-decylphenyl) carbonate (PubChem CID 67182932) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is butyl (2-decylphenyl) carbonate.

Molecular Properties

Compound Namebutyl (2-decylphenyl) carbonate
PubChem CID67182932
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namebutyl (2-decylphenyl) carbonate
SMILESCCCCCCCCCCc1ccccc1OC(=O)OCCCC
InChIInChI=1S/C21H34O3/c1-3-5-7-8-9-10-11-12-15-19-16-13-14-17-20(19)24-21(22)23-18-6-4-2/h13-14,16-17H,3-12,15,18H2,1-2H3
InChIKeyOWCYPWPMOSTWMR-UHFFFAOYSA-N
XLogP6.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.69
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

octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
hexyl (2-propylphenyl) carbonate
CID 67179757
ethyl (2-heptylphenyl) carbonate
CID 67181360
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
7-phenylheptyl (2-propylphenyl) carbonate
CID 67251381
(2-butylphenyl) 2-phenylethyl carbonate
CID 118690309
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635

Frequently Asked Questions

What is the IUPAC name of butyl (2-decylphenyl) carbonate?
The IUPAC name of butyl (2-decylphenyl) carbonate (CID 67182932) is butyl (2-decylphenyl) carbonate.
What is the SMILES notation for butyl (2-decylphenyl) carbonate?
The canonical SMILES for butyl (2-decylphenyl) carbonate is CCCCCCCCCCc1ccccc1OC(=O)OCCCC.
What is the InChIKey of butyl (2-decylphenyl) carbonate?
The InChIKey is OWCYPWPMOSTWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-5-7-8-9-10-11-12-15-19-16-13-14-17-20(19)24-21(22)23-18-6-4-2/h13-14,16-17H,3-12,15,18H2,1-2H3.
What are the key properties of butyl (2-decylphenyl) carbonate?
butyl (2-decylphenyl) carbonate has a molecular weight of 334.50 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2-decylphenyl) carbonate is sourced from PubChem (CID 67182932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).