2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one

C27H46N2O7 — CID 170851838

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
SMILESCCC(CO)(CO)CO.O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2.C6H14O3.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-2-6(3-7,4-8)5-9;7-6-4-2-1-3-5-8-6/h12-15H,1-9H2;7-9H,2-5H2,1H3;1-5H2
InChIKeyITRVHZYKOBCLPN-UHFFFAOYSA-N
MW510.67 g/mol
LogP3.63
Rot. Bonds8

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one (PubChem CID 170851838) has the molecular formula C27H46N2O7 and a molecular weight of 510.67 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
PubChem CID170851838
Molecular FormulaC27H46N2O7
Molecular Weight510.67 g/mol
Exact Mass510.33
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
SMILESCCC(CO)(CO)CO.O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2.C6H14O3.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-2-6(3-7,4-8)5-9;7-6-4-2-1-3-5-8-6/h12-15H,1-9H2;7-9H,2-5H2,1H3;1-5H2
InChIKeyITRVHZYKOBCLPN-UHFFFAOYSA-N
XLogP3.63
TPSA145.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one (CID 170851838) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one is CCC(CO)(CO)CO.O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The InChIKey is ITRVHZYKOBCLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C6H14O3.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-2-6(3-7,4-8)5-9;7-6-4-2-1-3-5-8-6/h12-15H,1-9H2;7-9H,2-5H2,1H3;1-5H2.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one has a molecular weight of 510.67 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one is sourced from PubChem (CID 170851838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).