2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene

C27H48O2 — CID 139905577

IUPAC2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCCOC=CC1(CCCCCC)C=CC(OCC)=CC1
InChIInChI=1S/C27H48O2/c1-4-7-9-11-12-13-14-15-17-24-28-25-23-27(20-16-10-8-5-2)21-18-26(19-22-27)29-6-3/h18-19,21,23,25H,4-17,20,22,24H2,1-3H3
InChIKeyHAJJWHYXCNUNKE-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.88
Rot. Bonds19

About 2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene

2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene (PubChem CID 139905577) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is 2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene
PubChem CID139905577
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCCOC=CC1(CCCCCC)C=CC(OCC)=CC1
InChIInChI=1S/C27H48O2/c1-4-7-9-11-12-13-14-15-17-24-28-25-23-27(20-16-10-8-5-2)21-18-26(19-22-27)29-6-3/h18-19,21,23,25H,4-17,20,22,24H2,1-3H3
InChIKeyHAJJWHYXCNUNKE-UHFFFAOYSA-N
XLogP8.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene?
The IUPAC name of 2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene (CID 139905577) is 2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene is CCCCCCCCCCCOC=CC1(CCCCCC)C=CC(OCC)=CC1.
What is the InChIKey of 2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene?
The InChIKey is HAJJWHYXCNUNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-4-7-9-11-12-13-14-15-17-24-28-25-23-27(20-16-10-8-5-2)21-18-26(19-22-27)29-6-3/h18-19,21,23,25H,4-17,20,22,24H2,1-3H3.
What are the key properties of 2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene?
2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene has a molecular weight of 404.68 g/mol, XLogP of 8.88, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-hexyl-5-(2-undecoxyethenyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139905577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).