(2-butylphenyl) hexyl carbonate

C17H26O3 — CID 67178148

IUPAC(2-butylphenyl) hexyl carbonate
SMILESCCCCCCOC(=O)Oc1ccccc1CCCC
InChIInChI=1S/C17H26O3/c1-3-5-7-10-14-19-17(18)20-16-13-9-8-12-15(16)11-6-4-2/h8-9,12-13H,3-7,10-11,14H2,1-2H3
InChIKeyLWLBBNGCSFMRNY-UHFFFAOYSA-N
MW278.39 g/mol
LogP5.12
Rot. Bonds9

About (2-butylphenyl) hexyl carbonate

(2-butylphenyl) hexyl carbonate (PubChem CID 67178148) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (2-butylphenyl) hexyl carbonate.

Molecular Properties

Compound Name(2-butylphenyl) hexyl carbonate
PubChem CID67178148
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(2-butylphenyl) hexyl carbonate
SMILESCCCCCCOC(=O)Oc1ccccc1CCCC
InChIInChI=1S/C17H26O3/c1-3-5-7-10-14-19-17(18)20-16-13-9-8-12-15(16)11-6-4-2/h8-9,12-13H,3-7,10-11,14H2,1-2H3
InChIKeyLWLBBNGCSFMRNY-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.39
LogP ≤ 55.12
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
butyl (2-decylphenyl) carbonate
CID 67182932
hexyl (2-propylphenyl) carbonate
CID 67179757
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2-butylphenyl) 2-phenylethyl carbonate
CID 118690309
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
7-phenylheptyl (2-propylphenyl) carbonate
CID 67251381
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635

Frequently Asked Questions

What is the IUPAC name of (2-butylphenyl) hexyl carbonate?
The IUPAC name of (2-butylphenyl) hexyl carbonate (CID 67178148) is (2-butylphenyl) hexyl carbonate.
What is the SMILES notation for (2-butylphenyl) hexyl carbonate?
The canonical SMILES for (2-butylphenyl) hexyl carbonate is CCCCCCOC(=O)Oc1ccccc1CCCC.
What is the InChIKey of (2-butylphenyl) hexyl carbonate?
The InChIKey is LWLBBNGCSFMRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-7-10-14-19-17(18)20-16-13-9-8-12-15(16)11-6-4-2/h8-9,12-13H,3-7,10-11,14H2,1-2H3.
What are the key properties of (2-butylphenyl) hexyl carbonate?
(2-butylphenyl) hexyl carbonate has a molecular weight of 278.39 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylphenyl) hexyl carbonate is sourced from PubChem (CID 67178148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).