butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

C31H56N2O10 — CID 170852943

IUPACbutane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCCCO.OCCCCO
InChIInChI=1S/C15H22N2O2.C6H10O4.C6H14O2.C4H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8;5-3-1-2-4-6/h12-15H,1-9H2;1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2;5-6H,1-4H2
InChIKeyKTVHXSOLANRVHD-UHFFFAOYSA-N
MW616.79 g/mol
LogP4.16
Rot. Bonds17

About butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (PubChem CID 170852943) has the molecular formula C31H56N2O10 and a molecular weight of 616.79 g/mol. Its IUPAC name is butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Namebutane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
PubChem CID170852943
Molecular FormulaC31H56N2O10
Molecular Weight616.79 g/mol
Exact Mass616.39
IUPAC Namebutane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCCCO.OCCCCO
InChIInChI=1S/C15H22N2O2.C6H10O4.C6H14O2.C4H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8;5-3-1-2-4-6/h12-15H,1-9H2;1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2;5-6H,1-4H2
InChIKeyKTVHXSOLANRVHD-UHFFFAOYSA-N
XLogP4.16
TPSA214.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The IUPAC name of butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (CID 170852943) is butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.
What is the SMILES notation for butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The canonical SMILES for butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is O=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCCCO.OCCCCO.
What is the InChIKey of butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The InChIKey is KTVHXSOLANRVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C6H10O4.C6H14O2.C4H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8;5-3-1-2-4-6/h12-15H,1-9H2;1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane has a molecular weight of 616.79 g/mol, XLogP of 4.16, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 170852943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).