hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate

C21H22O9Pu-4 — CID 174935978

IUPAChexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate
SMILESCCCCCCOC(=O)Oc1ccccc1-c1ccccc1.O=C([O-])[O-].O=C([O-])[O-].[Pu]
InChIInChI=1S/C19H22O3.2CH2O3.Pu/c1-2-3-4-10-15-21-19(20)22-18-14-9-8-13-17(18)16-11-6-5-7-12-16;2*2-1(3)4;/h5-9,11-14H,2-4,10,15H2,1H3;2*(H2,2,3,4);/p-4
InChIKeyQPXCCERNTBWKBU-UHFFFAOYSA-J
MW662.40 g/mol
LogP0.56
Rot. Bonds7

About hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate

hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate (PubChem CID 174935978) has the molecular formula C21H22O9Pu-4 and a molecular weight of 662.40 g/mol. Its IUPAC name is hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate.

Molecular Properties

Compound Namehexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate
PubChem CID174935978
Molecular FormulaC21H22O9Pu-4
Molecular Weight662.40 g/mol
Exact Mass656.18
IUPAC Namehexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate
SMILESCCCCCCOC(=O)Oc1ccccc1-c1ccccc1.O=C([O-])[O-].O=C([O-])[O-].[Pu]
InChIInChI=1S/C19H22O3.2CH2O3.Pu/c1-2-3-4-10-15-21-19(20)22-18-14-9-8-13-17(18)16-11-6-5-7-12-16;2*2-1(3)4;/h5-9,11-14H,2-4,10,15H2,1H3;2*(H2,2,3,4);/p-4
InChIKeyQPXCCERNTBWKBU-UHFFFAOYSA-J
XLogP0.56
TPSA161.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.40
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

hexyl (2-phenylphenyl) carbonate
CID 67180373
(2,6-diphenylphenyl) hexyl carbonate
CID 121296956
6-(2-phenylphenoxy)carbonyloxyhexyl 2-methylprop-2-enoate
CID 171768489
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91725429
1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate
CID 91722359
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215
(2-aminophenyl) pentyl carbonate
CID 139745164
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
hexyl (2-propylphenyl) carbonate
CID 67179757

Frequently Asked Questions

What is the IUPAC name of hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate?
The IUPAC name of hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate (CID 174935978) is hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate.
What is the SMILES notation for hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate?
The canonical SMILES for hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate is CCCCCCOC(=O)Oc1ccccc1-c1ccccc1.O=C([O-])[O-].O=C([O-])[O-].[Pu].
What is the InChIKey of hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate?
The InChIKey is QPXCCERNTBWKBU-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H22O3.2CH2O3.Pu/c1-2-3-4-10-15-21-19(20)22-18-14-9-8-13-17(18)16-11-6-5-7-12-16;2*2-1(3)4;/h5-9,11-14H,2-4,10,15H2,1H3;2*(H2,2,3,4);/p-4.
What are the key properties of hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate?
hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate has a molecular weight of 662.40 g/mol, XLogP of 0.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate is sourced from PubChem (CID 174935978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).