2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol

C16H22Cl2O2 — CID 101106476

IUPAC2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol
SMILESCCCCCC1CC(O)CC(c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C16H22Cl2O2/c1-2-3-4-5-13-9-12(19)10-16(20-13)11-6-7-14(17)15(18)8-11/h6-8,12-13,16,19H,2-5,9-10H2,1H3
InChIKeyWHBHBOIAPKOPRT-UHFFFAOYSA-N
MW317.26 g/mol
LogP5.15
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol

2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol (PubChem CID 101106476) has the molecular formula C16H22Cl2O2 and a molecular weight of 317.26 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol
PubChem CID101106476
Molecular FormulaC16H22Cl2O2
Molecular Weight317.26 g/mol
Exact Mass316.10
IUPAC Name2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol
SMILESCCCCCC1CC(O)CC(c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C16H22Cl2O2/c1-2-3-4-5-13-9-12(19)10-16(20-13)11-6-7-14(17)15(18)8-11/h6-8,12-13,16,19H,2-5,9-10H2,1H3
InChIKeyWHBHBOIAPKOPRT-UHFFFAOYSA-N
XLogP5.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.26
LogP ≤ 55.15
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 2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol?
The IUPAC name of 2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol (CID 101106476) is 2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol?
The canonical SMILES for 2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol is CCCCCC1CC(O)CC(c2ccc(Cl)c(Cl)c2)O1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol?
The InChIKey is WHBHBOIAPKOPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O2/c1-2-3-4-5-13-9-12(19)10-16(20-13)11-6-7-14(17)15(18)8-11/h6-8,12-13,16,19H,2-5,9-10H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol?
2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol has a molecular weight of 317.26 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-6-pentyloxan-4-ol is sourced from PubChem (CID 101106476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).