1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane

C38H70N2O2 — CID 18533272

IUPAC1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN=C=O)C1CCCCCCCCN=C=O
InChIInChI=1S/C38H70N2O2/c1-3-5-7-9-15-21-27-37-35(25-19-8-6-4-2)29-30-36(26-20-14-10-12-17-23-31-39-33-41)38(37)28-22-16-11-13-18-24-32-40-34-42/h35-38H,3-32H2,1-2H3
InChIKeyHDZHSUXYXYMUSD-UHFFFAOYSA-N
MW586.99 g/mol
LogP12.10
Rot. Bonds30

About 1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane

1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane (PubChem CID 18533272) has the molecular formula C38H70N2O2 and a molecular weight of 586.99 g/mol. Its IUPAC name is 1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane.

Molecular Properties

Compound Name1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane
PubChem CID18533272
Molecular FormulaC38H70N2O2
Molecular Weight586.99 g/mol
Exact Mass586.54
IUPAC Name1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN=C=O)C1CCCCCCCCN=C=O
InChIInChI=1S/C38H70N2O2/c1-3-5-7-9-15-21-27-37-35(25-19-8-6-4-2)29-30-36(26-20-14-10-12-17-23-31-39-33-41)38(37)28-22-16-11-13-18-24-32-40-34-42/h35-38H,3-32H2,1-2H3
InChIKeyHDZHSUXYXYMUSD-UHFFFAOYSA-N
XLogP12.10
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.99
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane?
The IUPAC name of 1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane (CID 18533272) is 1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane.
What is the SMILES notation for 1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane?
The canonical SMILES for 1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane is CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN=C=O)C1CCCCCCCCN=C=O.
What is the InChIKey of 1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane?
The InChIKey is HDZHSUXYXYMUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70N2O2/c1-3-5-7-9-15-21-27-37-35(25-19-8-6-4-2)29-30-36(26-20-14-10-12-17-23-31-39-33-41)38(37)28-22-16-11-13-18-24-32-40-34-42/h35-38H,3-32H2,1-2H3.
What are the key properties of 1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane?
1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane has a molecular weight of 586.99 g/mol, XLogP of 12.10, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane is sourced from PubChem (CID 18533272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).