4-[4-(4-decoxyphenyl)phenyl]butan-2-ol

C26H38O2 — CID 18927874

IUPAC4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
SMILESCCCCCCCCCCOc1ccc(-c2ccc(CCC(C)O)cc2)cc1
InChIInChI=1S/C26H38O2/c1-3-4-5-6-7-8-9-10-21-28-26-19-17-25(18-20-26)24-15-13-23(14-16-24)12-11-22(2)27/h13-20,22,27H,3-12,21H2,1-2H3
InChIKeyLEHLOIKKLASECR-UHFFFAOYSA-N
MW382.59 g/mol
LogP7.19
Rot. Bonds14

About 4-[4-(4-decoxyphenyl)phenyl]butan-2-ol

4-[4-(4-decoxyphenyl)phenyl]butan-2-ol (PubChem CID 18927874) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 4-[4-(4-decoxyphenyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
PubChem CID18927874
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
SMILESCCCCCCCCCCOc1ccc(-c2ccc(CCC(C)O)cc2)cc1
InChIInChI=1S/C26H38O2/c1-3-4-5-6-7-8-9-10-21-28-26-19-17-25(18-20-26)24-15-13-23(14-16-24)12-11-22(2)27/h13-20,22,27H,3-12,21H2,1-2H3
InChIKeyLEHLOIKKLASECR-UHFFFAOYSA-N
XLogP7.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.19
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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Related Compounds

(2R)-4-(4-butoxyphenyl)butan-2-ol
CID 93086996
5-(4-heptoxyphenyl)-3-methylpentan-2-ol
CID 143147990
4-[4-(2-butoxyethoxy)phenyl]butan-2-ol
CID 61483224
4-[4-(2-hydroxyethoxy)phenyl]butan-2-ol
CID 43504158
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
4-amino-1-(4-hexoxyphenyl)heptan-3-ol
CID 83932758
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol
CID 145140760
1,2,3,4,5,6,7,8-octakis[2-[4-(4-nonoxyphenyl)phenyl]ethyl]naphthalene
CID 19870207

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-decoxyphenyl)phenyl]butan-2-ol?
The IUPAC name of 4-[4-(4-decoxyphenyl)phenyl]butan-2-ol (CID 18927874) is 4-[4-(4-decoxyphenyl)phenyl]butan-2-ol.
What is the SMILES notation for 4-[4-(4-decoxyphenyl)phenyl]butan-2-ol?
The canonical SMILES for 4-[4-(4-decoxyphenyl)phenyl]butan-2-ol is CCCCCCCCCCOc1ccc(-c2ccc(CCC(C)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-decoxyphenyl)phenyl]butan-2-ol?
The InChIKey is LEHLOIKKLASECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2/c1-3-4-5-6-7-8-9-10-21-28-26-19-17-25(18-20-26)24-15-13-23(14-16-24)12-11-22(2)27/h13-20,22,27H,3-12,21H2,1-2H3.
What are the key properties of 4-[4-(4-decoxyphenyl)phenyl]butan-2-ol?
4-[4-(4-decoxyphenyl)phenyl]butan-2-ol has a molecular weight of 382.59 g/mol, XLogP of 7.19, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-decoxyphenyl)phenyl]butan-2-ol is sourced from PubChem (CID 18927874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).