4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol

C16H26O3 — CID 116861537

IUPAC4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol
SMILESCOc1ccc(C(C)(O)CCCO)cc1C(C)(C)C
InChIInChI=1S/C16H26O3/c1-15(2,3)13-11-12(7-8-14(13)19-5)16(4,18)9-6-10-17/h7-8,11,17-18H,6,9-10H2,1-5H3
InChIKeyDJVUNPBJHIOCPT-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.97
Rot. Bonds5

About 4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol

4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol (PubChem CID 116861537) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol.

Molecular Properties

Compound Name4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol
PubChem CID116861537
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol
SMILESCOc1ccc(C(C)(O)CCCO)cc1C(C)(C)C
InChIInChI=1S/C16H26O3/c1-15(2,3)13-11-12(7-8-14(13)19-5)16(4,18)9-6-10-17/h7-8,11,17-18H,6,9-10H2,1-5H3
InChIKeyDJVUNPBJHIOCPT-UHFFFAOYSA-N
XLogP2.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-tert-butyl-4-methoxyphenyl)-2-methylpropan-1-ol
CID 82129591
4-(5-fluoro-2-methoxyphenyl)pentane-1,4-diol
CID 116861530
4-(5-ethyl-2-methoxyphenyl)pentane-1,4-diol
CID 116861564
4-(3-tert-butyl-4-methoxyanilino)butan-1-ol
CID 115217345
4-(4-ethoxy-3-methylphenyl)pentane-1,4-diol
CID 116861567
1-amino-2-(5-tert-butyl-2-methoxyphenyl)propan-2-ol
CID 82049197
3-(3-tert-butyl-4-methoxyanilino)propan-1-ol
CID 115216613
2-(3,4-dimethoxyphenyl)-6,6,6-trifluorohexan-2-ol
CID 116535938
(2R)-2-(4-methoxy-3-methylphenyl)pentan-2-ol
CID 97294322
4-amino-4-(4-methoxy-3-methylphenyl)pentan-1-ol
CID 116861674
4-(5-tert-butyl-2-methoxy-N-methylanilino)butan-1-ol
CID 115217458
4-(5-tert-butyl-2-methoxyphenyl)-4-chlorobutan-1-ol
CID 82366989

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol?
The IUPAC name of 4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol (CID 116861537) is 4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol.
What is the SMILES notation for 4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol?
The canonical SMILES for 4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol is COc1ccc(C(C)(O)CCCO)cc1C(C)(C)C.
What is the InChIKey of 4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol?
The InChIKey is DJVUNPBJHIOCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-15(2,3)13-11-12(7-8-14(13)19-5)16(4,18)9-6-10-17/h7-8,11,17-18H,6,9-10H2,1-5H3.
What are the key properties of 4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol?
4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol has a molecular weight of 266.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-4-methoxyphenyl)pentane-1,4-diol is sourced from PubChem (CID 116861537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).