2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol

C21H28O2 — CID 21288528

IUPAC2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol
SMILESCCCCC(C)(C)C(O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H28O2/c1-4-5-14-21(2,3)20(22)18-12-9-13-19(15-18)23-16-17-10-7-6-8-11-17/h6-13,15,20,22H,4-5,14,16H2,1-3H3
InChIKeyHITVRVGWSTWECZ-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.52
Rot. Bonds8

About 2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol

2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol (PubChem CID 21288528) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol
PubChem CID21288528
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol
SMILESCCCCC(C)(C)C(O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H28O2/c1-4-5-14-21(2,3)20(22)18-12-9-13-19(15-18)23-16-17-10-7-6-8-11-17/h6-13,15,20,22H,4-5,14,16H2,1-3H3
InChIKeyHITVRVGWSTWECZ-UHFFFAOYSA-N
XLogP5.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol?
The IUPAC name of 2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol (CID 21288528) is 2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol.
What is the SMILES notation for 2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol?
The canonical SMILES for 2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol is CCCCC(C)(C)C(O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol?
The InChIKey is HITVRVGWSTWECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-4-5-14-21(2,3)20(22)18-12-9-13-19(15-18)23-16-17-10-7-6-8-11-17/h6-13,15,20,22H,4-5,14,16H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol?
2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol has a molecular weight of 312.45 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-phenylmethoxyphenyl)hexan-1-ol is sourced from PubChem (CID 21288528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).