1,3-di(undecoxy)cyclohexane

C28H56O2 — CID 142724781

IUPAC1,3-di(undecoxy)cyclohexane
SMILESCCCCCCCCCCCOC1CCCC(OCCCCCCCCCCC)C1
InChIInChI=1S/C28H56O2/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/h27-28H,3-26H2,1-2H3
InChIKeyDLTMEALHMQZAIO-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.39
Rot. Bonds22

About 1,3-di(undecoxy)cyclohexane

1,3-di(undecoxy)cyclohexane (PubChem CID 142724781) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is 1,3-di(undecoxy)cyclohexane.

Molecular Properties

Compound Name1,3-di(undecoxy)cyclohexane
PubChem CID142724781
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name1,3-di(undecoxy)cyclohexane
SMILESCCCCCCCCCCCOC1CCCC(OCCCCCCCCCCC)C1
InChIInChI=1S/C28H56O2/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/h27-28H,3-26H2,1-2H3
InChIKeyDLTMEALHMQZAIO-UHFFFAOYSA-N
XLogP9.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(undecoxy)cyclohexane?
The IUPAC name of 1,3-di(undecoxy)cyclohexane (CID 142724781) is 1,3-di(undecoxy)cyclohexane.
What is the SMILES notation for 1,3-di(undecoxy)cyclohexane?
The canonical SMILES for 1,3-di(undecoxy)cyclohexane is CCCCCCCCCCCOC1CCCC(OCCCCCCCCCCC)C1.
What is the InChIKey of 1,3-di(undecoxy)cyclohexane?
The InChIKey is DLTMEALHMQZAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/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/h27-28H,3-26H2,1-2H3.
What are the key properties of 1,3-di(undecoxy)cyclohexane?
1,3-di(undecoxy)cyclohexane has a molecular weight of 424.75 g/mol, XLogP of 9.39, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(undecoxy)cyclohexane is sourced from PubChem (CID 142724781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).