bis(4-ethylphenyl) carbonate;carbonic acid

C18H20O6 — CID 159757999

IUPACbis(4-ethylphenyl) carbonate;carbonic acid
SMILESCCc1ccc(OC(=O)Oc2ccc(CC)cc2)cc1.O=C(O)O
InChIInChI=1S/C17H18O3.CH2O3/c1-3-13-5-9-15(10-6-13)19-17(18)20-16-11-7-14(4-2)8-12-16;2-1(3)4/h5-12H,3-4H2,1-2H3;(H2,2,3,4)
InChIKeyNENAHLBVSWIBNM-UHFFFAOYSA-N
MW332.35 g/mol
LogP4.61
Rot. Bonds4

About bis(4-ethylphenyl) carbonate;carbonic acid

bis(4-ethylphenyl) carbonate;carbonic acid (PubChem CID 159757999) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is bis(4-ethylphenyl) carbonate;carbonic acid.

Molecular Properties

Compound Namebis(4-ethylphenyl) carbonate;carbonic acid
PubChem CID159757999
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namebis(4-ethylphenyl) carbonate;carbonic acid
SMILESCCc1ccc(OC(=O)Oc2ccc(CC)cc2)cc1.O=C(O)O
InChIInChI=1S/C17H18O3.CH2O3/c1-3-13-5-9-15(10-6-13)19-17(18)20-16-11-7-14(4-2)8-12-16;2-1(3)4/h5-12H,3-4H2,1-2H3;(H2,2,3,4)
InChIKeyNENAHLBVSWIBNM-UHFFFAOYSA-N
XLogP4.61
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
(4-ethylphenyl) carbamate
CID 1269945
phenyl 2-(4-ethylphenoxy)acetate
CID 19178986
(4-ethylphenyl) 2,2-diphenylacetate
CID 1226572
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(4-ethylphenyl) N-methyl-N-phenylcarbamate
CID 91395090
2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid
CID 77100433
[4-[(4-ethylphenyl)diazenyl]phenyl] acetate
CID 4188126
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid
CID 174277093
diphenyl carbonate;ethoxyethane
CID 67230205
(4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate
CID 71671873

Frequently Asked Questions

What is the IUPAC name of bis(4-ethylphenyl) carbonate;carbonic acid?
The IUPAC name of bis(4-ethylphenyl) carbonate;carbonic acid (CID 159757999) is bis(4-ethylphenyl) carbonate;carbonic acid.
What is the SMILES notation for bis(4-ethylphenyl) carbonate;carbonic acid?
The canonical SMILES for bis(4-ethylphenyl) carbonate;carbonic acid is CCc1ccc(OC(=O)Oc2ccc(CC)cc2)cc1.O=C(O)O.
What is the InChIKey of bis(4-ethylphenyl) carbonate;carbonic acid?
The InChIKey is NENAHLBVSWIBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3.CH2O3/c1-3-13-5-9-15(10-6-13)19-17(18)20-16-11-7-14(4-2)8-12-16;2-1(3)4/h5-12H,3-4H2,1-2H3;(H2,2,3,4).
What are the key properties of bis(4-ethylphenyl) carbonate;carbonic acid?
bis(4-ethylphenyl) carbonate;carbonic acid has a molecular weight of 332.35 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethylphenyl) carbonate;carbonic acid is sourced from PubChem (CID 159757999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).