1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene

C38H68N2O2 — CID 54299422

IUPAC1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene
SMILESCCCCCCCCC(CC)C(CCCCCCCCN=C=O)C(CCCCCCCCN=C=O)CC1=CCCCC1
InChIInChI=1S/C38H68N2O2/c1-3-5-6-7-12-20-27-36(4-2)38(29-22-14-9-11-16-24-31-40-34-42)37(32-35-25-18-17-19-26-35)28-21-13-8-10-15-23-30-39-33-41/h25,36-38H,3-24,26-32H2,1-2H3
InChIKeySDDNZMQPRKOKBV-UHFFFAOYSA-N
MW584.97 g/mol
LogP12.02
Rot. Bonds30

About 1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene

1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene (PubChem CID 54299422) has the molecular formula C38H68N2O2 and a molecular weight of 584.97 g/mol. Its IUPAC name is 1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene.

Molecular Properties

Compound Name1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene
PubChem CID54299422
Molecular FormulaC38H68N2O2
Molecular Weight584.97 g/mol
Exact Mass584.53
IUPAC Name1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene
SMILESCCCCCCCCC(CC)C(CCCCCCCCN=C=O)C(CCCCCCCCN=C=O)CC1=CCCCC1
InChIInChI=1S/C38H68N2O2/c1-3-5-6-7-12-20-27-36(4-2)38(29-22-14-9-11-16-24-31-40-34-42)37(32-35-25-18-17-19-26-35)28-21-13-8-10-15-23-30-39-33-41/h25,36-38H,3-24,26-32H2,1-2H3
InChIKeySDDNZMQPRKOKBV-UHFFFAOYSA-N
XLogP12.02
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 512.02
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene?
The IUPAC name of 1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene (CID 54299422) is 1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene.
What is the SMILES notation for 1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene?
The canonical SMILES for 1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene is CCCCCCCCC(CC)C(CCCCCCCCN=C=O)C(CCCCCCCCN=C=O)CC1=CCCCC1.
What is the InChIKey of 1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene?
The InChIKey is SDDNZMQPRKOKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N2O2/c1-3-5-6-7-12-20-27-36(4-2)38(29-22-14-9-11-16-24-31-40-34-42)37(32-35-25-18-17-19-26-35)28-21-13-8-10-15-23-30-39-33-41/h25,36-38H,3-24,26-32H2,1-2H3.
What are the key properties of 1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene?
1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene has a molecular weight of 584.97 g/mol, XLogP of 12.02, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-2,3-bis(8-isocyanatooctyl)dodecyl]cyclohexene is sourced from PubChem (CID 54299422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).