4-dodecyloxepan-4-ol

C18H36O2 — CID 65151403

IUPAC4-dodecyloxepan-4-ol
SMILESCCCCCCCCCCCCC1(O)CCCOCC1
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-13-18(19)14-12-16-20-17-15-18/h19H,2-17H2,1H3
InChIKeyPEIXEVDRYPIYER-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.23
Rot. Bonds11

About 4-dodecyloxepan-4-ol

4-dodecyloxepan-4-ol (PubChem CID 65151403) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 4-dodecyloxepan-4-ol.

Molecular Properties

Compound Name4-dodecyloxepan-4-ol
PubChem CID65151403
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name4-dodecyloxepan-4-ol
SMILESCCCCCCCCCCCCC1(O)CCCOCC1
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-13-18(19)14-12-16-20-17-15-18/h19H,2-17H2,1H3
InChIKeyPEIXEVDRYPIYER-UHFFFAOYSA-N
XLogP5.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
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 4-dodecyloxepan-4-ol?
The IUPAC name of 4-dodecyloxepan-4-ol (CID 65151403) is 4-dodecyloxepan-4-ol.
What is the SMILES notation for 4-dodecyloxepan-4-ol?
The canonical SMILES for 4-dodecyloxepan-4-ol is CCCCCCCCCCCCC1(O)CCCOCC1.
What is the InChIKey of 4-dodecyloxepan-4-ol?
The InChIKey is PEIXEVDRYPIYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-13-18(19)14-12-16-20-17-15-18/h19H,2-17H2,1H3.
What are the key properties of 4-dodecyloxepan-4-ol?
4-dodecyloxepan-4-ol has a molecular weight of 284.48 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyloxepan-4-ol is sourced from PubChem (CID 65151403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).