2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate

C18H22N2O4 — CID 163894158

IUPAC2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate
SMILESCCCCC(CC)COC(=O)c1cc(N=C=O)c(C)c(N=C=O)c1
InChIInChI=1S/C18H22N2O4/c1-4-6-7-14(5-2)10-24-18(23)15-8-16(19-11-21)13(3)17(9-15)20-12-22/h8-9,14H,4-7,10H2,1-3H3
InChIKeyQEDKCKSBHDWFDS-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.30
Rot. Bonds9

About 2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate

2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate (PubChem CID 163894158) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate.

Molecular Properties

Compound Name2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate
PubChem CID163894158
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate
SMILESCCCCC(CC)COC(=O)c1cc(N=C=O)c(C)c(N=C=O)c1
InChIInChI=1S/C18H22N2O4/c1-4-6-7-14(5-2)10-24-18(23)15-8-16(19-11-21)13(3)17(9-15)20-12-22/h8-9,14H,4-7,10H2,1-3H3
InChIKeyQEDKCKSBHDWFDS-UHFFFAOYSA-N
XLogP4.30
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-fluorobenzoate
CID 579252
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl 4-formylbenzoate
CID 138566584
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate?
The IUPAC name of 2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate (CID 163894158) is 2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate.
What is the SMILES notation for 2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate?
The canonical SMILES for 2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate is CCCCC(CC)COC(=O)c1cc(N=C=O)c(C)c(N=C=O)c1.
What is the InChIKey of 2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate?
The InChIKey is QEDKCKSBHDWFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-6-7-14(5-2)10-24-18(23)15-8-16(19-11-21)13(3)17(9-15)20-12-22/h8-9,14H,4-7,10H2,1-3H3.
What are the key properties of 2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate?
2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate has a molecular weight of 330.38 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate is sourced from PubChem (CID 163894158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).