1,3-bis(undec-10-enoxy)cyclohexane

C28H52O2 — CID 142724741

IUPAC1,3-bis(undec-10-enoxy)cyclohexane
SMILESC=CCCCCCCCCCOC1CCCC(OCCCCCCCCCC=C)C1
InChIInChI=1S/C28H52O2/c1-3-5-7-9-11-13-15-17-19-24-29-27-22-21-23-28(26-27)30-25-20-18-16-14-12-10-8-6-4-2/h3-4,27-28H,1-2,5-26H2
InChIKeyNYNPHURLBOPSIJ-UHFFFAOYSA-N
MW420.72 g/mol
LogP8.94
Rot. Bonds22

About 1,3-bis(undec-10-enoxy)cyclohexane

1,3-bis(undec-10-enoxy)cyclohexane (PubChem CID 142724741) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is 1,3-bis(undec-10-enoxy)cyclohexane.

Molecular Properties

Compound Name1,3-bis(undec-10-enoxy)cyclohexane
PubChem CID142724741
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name1,3-bis(undec-10-enoxy)cyclohexane
SMILESC=CCCCCCCCCCOC1CCCC(OCCCCCCCCCC=C)C1
InChIInChI=1S/C28H52O2/c1-3-5-7-9-11-13-15-17-19-24-29-27-22-21-23-28(26-27)30-25-20-18-16-14-12-10-8-6-4-2/h3-4,27-28H,1-2,5-26H2
InChIKeyNYNPHURLBOPSIJ-UHFFFAOYSA-N
XLogP8.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,3-bis(undec-10-enoxy)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(undec-10-enoxy)cyclohexane?
The IUPAC name of 1,3-bis(undec-10-enoxy)cyclohexane (CID 142724741) is 1,3-bis(undec-10-enoxy)cyclohexane.
What is the SMILES notation for 1,3-bis(undec-10-enoxy)cyclohexane?
The canonical SMILES for 1,3-bis(undec-10-enoxy)cyclohexane is C=CCCCCCCCCCOC1CCCC(OCCCCCCCCCC=C)C1.
What is the InChIKey of 1,3-bis(undec-10-enoxy)cyclohexane?
The InChIKey is NYNPHURLBOPSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O2/c1-3-5-7-9-11-13-15-17-19-24-29-27-22-21-23-28(26-27)30-25-20-18-16-14-12-10-8-6-4-2/h3-4,27-28H,1-2,5-26H2.
What are the key properties of 1,3-bis(undec-10-enoxy)cyclohexane?
1,3-bis(undec-10-enoxy)cyclohexane has a molecular weight of 420.72 g/mol, XLogP of 8.94, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(undec-10-enoxy)cyclohexane is sourced from PubChem (CID 142724741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).