1,3-didodecoxycyclohexane

C30H60O2 — CID 142724768

IUPAC1,3-didodecoxycyclohexane
SMILESCCCCCCCCCCCCOC1CCCC(OCCCCCCCCCCCC)C1
InChIInChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-17-19-21-26-31-29-24-23-25-30(28-29)32-27-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3
InChIKeyPGUAKOWMLBFTOU-UHFFFAOYSA-N
MW452.81 g/mol
LogP10.17
Rot. Bonds24

About 1,3-didodecoxycyclohexane

1,3-didodecoxycyclohexane (PubChem CID 142724768) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is 1,3-didodecoxycyclohexane.

Molecular Properties

Compound Name1,3-didodecoxycyclohexane
PubChem CID142724768
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Name1,3-didodecoxycyclohexane
SMILESCCCCCCCCCCCCOC1CCCC(OCCCCCCCCCCCC)C1
InChIInChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-17-19-21-26-31-29-24-23-25-30(28-29)32-27-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3
InChIKeyPGUAKOWMLBFTOU-UHFFFAOYSA-N
XLogP10.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.17
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-didodecoxycyclohexane?
The IUPAC name of 1,3-didodecoxycyclohexane (CID 142724768) is 1,3-didodecoxycyclohexane.
What is the SMILES notation for 1,3-didodecoxycyclohexane?
The canonical SMILES for 1,3-didodecoxycyclohexane is CCCCCCCCCCCCOC1CCCC(OCCCCCCCCCCCC)C1.
What is the InChIKey of 1,3-didodecoxycyclohexane?
The InChIKey is PGUAKOWMLBFTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-17-19-21-26-31-29-24-23-25-30(28-29)32-27-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3.
What are the key properties of 1,3-didodecoxycyclohexane?
1,3-didodecoxycyclohexane has a molecular weight of 452.81 g/mol, XLogP of 10.17, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didodecoxycyclohexane is sourced from PubChem (CID 142724768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).