6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol

C22H26Cl2O5 — CID 3009431

IUPAC6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol
SMILESCOc1c(Cl)cc(C(=CCCCCO)c2cc(Cl)c(OC)c(CO)c2)cc1CO
InChIInChI=1S/C22H26Cl2O5/c1-28-21-16(12-26)8-14(10-19(21)23)18(6-4-3-5-7-25)15-9-17(13-27)22(29-2)20(24)11-15/h6,8-11,25-27H,3-5,7,12-13H2,1-2H3
InChIKeyPXZHTCYJOQKMEH-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.59
Rot. Bonds10

About 6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol

6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol (PubChem CID 3009431) has the molecular formula C22H26Cl2O5 and a molecular weight of 441.35 g/mol. Its IUPAC name is 6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol.

Molecular Properties

Compound Name6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol
PubChem CID3009431
Molecular FormulaC22H26Cl2O5
Molecular Weight441.35 g/mol
Exact Mass440.12
IUPAC Name6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol
SMILESCOc1c(Cl)cc(C(=CCCCCO)c2cc(Cl)c(OC)c(CO)c2)cc1CO
InChIInChI=1S/C22H26Cl2O5/c1-28-21-16(12-26)8-14(10-19(21)23)18(6-4-3-5-7-25)15-9-17(13-27)22(29-2)20(24)11-15/h6,8-11,25-27H,3-5,7,12-13H2,1-2H3
InChIKeyPXZHTCYJOQKMEH-UHFFFAOYSA-N
XLogP4.59
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol?
The IUPAC name of 6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol (CID 3009431) is 6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol.
What is the SMILES notation for 6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol?
The canonical SMILES for 6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol is COc1c(Cl)cc(C(=CCCCCO)c2cc(Cl)c(OC)c(CO)c2)cc1CO.
What is the InChIKey of 6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol?
The InChIKey is PXZHTCYJOQKMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2O5/c1-28-21-16(12-26)8-14(10-19(21)23)18(6-4-3-5-7-25)15-9-17(13-27)22(29-2)20(24)11-15/h6,8-11,25-27H,3-5,7,12-13H2,1-2H3.
What are the key properties of 6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol?
6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol has a molecular weight of 441.35 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol is sourced from PubChem (CID 3009431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).