(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol

C26H38O4 — CID 7452438

IUPAC(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
SMILESCCCCOc1ccc([C@H](O)CCCC[C@@H](O)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C26H38O4/c1-3-5-19-29-23-15-11-21(12-16-23)25(27)9-7-8-10-26(28)22-13-17-24(18-14-22)30-20-6-4-2/h11-18,25-28H,3-10,19-20H2,1-2H3/t25-,26-/m1/s1
InChIKeyOLBQEBCWCIGCCI-CLJLJLNGSA-N
MW414.59 g/mol
LogP6.37
Rot. Bonds15

About (1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol

(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol (PubChem CID 7452438) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is (1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol.

Molecular Properties

Compound Name(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
PubChem CID7452438
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
SMILESCCCCOc1ccc([C@H](O)CCCC[C@@H](O)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C26H38O4/c1-3-5-19-29-23-15-11-21(12-16-23)25(27)9-7-8-10-26(28)22-13-17-24(18-14-22)30-20-6-4-2/h11-18,25-28H,3-10,19-20H2,1-2H3/t25-,26-/m1/s1
InChIKeyOLBQEBCWCIGCCI-CLJLJLNGSA-N
XLogP6.37
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-butoxyphenyl)propan-1-ol
CID 19979001
1-(4-butoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 82073798
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CID 102325483
3-(dimethylamino)-1-(4-hexoxyphenyl)propan-1-ol
CID 82073821
3-(diethylamino)-1-(4-hexoxyphenyl)propan-1-ol
CID 82073822
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
2-bromo-1-(4-octoxyphenyl)ethanol
CID 118331988
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
1-(4-butoxyphenyl)pent-3-yn-1-ol
CID 105082482
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol?
The IUPAC name of (1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol (CID 7452438) is (1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol.
What is the SMILES notation for (1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol?
The canonical SMILES for (1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol is CCCCOc1ccc([C@H](O)CCCC[C@@H](O)c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of (1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol?
The InChIKey is OLBQEBCWCIGCCI-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H38O4/c1-3-5-19-29-23-15-11-21(12-16-23)25(27)9-7-8-10-26(28)22-13-17-24(18-14-22)30-20-6-4-2/h11-18,25-28H,3-10,19-20H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of (1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol?
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol has a molecular weight of 414.59 g/mol, XLogP of 6.37, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol is sourced from PubChem (CID 7452438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).