butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one

C29H52N2O9 — CID 170852986

IUPACbutane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
SMILESO=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCO.OCCOCCO
InChIInChI=1S/C15H22N2O2.C6H10O2.C4H10O3.C4H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6;5-1-3-7-4-2-6;5-3-1-2-4-6/h12-15H,1-9H2;1-5H2;5-6H,1-4H2;5-6H,1-4H2
InChIKeyOKAATMYSSWQMKC-UHFFFAOYSA-N
MW572.74 g/mol
LogP3.01
Rot. Bonds11

About butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one

butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one (PubChem CID 170852986) has the molecular formula C29H52N2O9 and a molecular weight of 572.74 g/mol. Its IUPAC name is butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one.

Molecular Properties

Compound Namebutane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
PubChem CID170852986
Molecular FormulaC29H52N2O9
Molecular Weight572.74 g/mol
Exact Mass572.37
IUPAC Namebutane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
SMILESO=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCO.OCCOCCO
InChIInChI=1S/C15H22N2O2.C6H10O2.C4H10O3.C4H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6;5-1-3-7-4-2-6;5-3-1-2-4-6/h12-15H,1-9H2;1-5H2;5-6H,1-4H2;5-6H,1-4H2
InChIKeyOKAATMYSSWQMKC-UHFFFAOYSA-N
XLogP3.01
TPSA175.31 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The IUPAC name of butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one (CID 170852986) is butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one.
What is the SMILES notation for butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The canonical SMILES for butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one is O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCO.OCCOCCO.
What is the InChIKey of butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The InChIKey is OKAATMYSSWQMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C6H10O2.C4H10O3.C4H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6;5-1-3-7-4-2-6;5-3-1-2-4-6/h12-15H,1-9H2;1-5H2;5-6H,1-4H2;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one has a molecular weight of 572.74 g/mol, XLogP of 3.01, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one is sourced from PubChem (CID 170852986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).