8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol

C42H62O5 — CID 129179665

IUPAC8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol
SMILESCCCCOc1ccc(C(C)(O)C(C)OC(C)(C)c2ccc(OCCCCCC(C)CC(O)c3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C42H62O5/c1-8-10-16-34-17-19-35(20-18-34)40(43)31-32(3)15-13-12-14-30-46-38-25-21-36(22-26-38)41(5,6)47-33(4)42(7,44)37-23-27-39(28-24-37)45-29-11-9-2/h17-28,32-33,40,43-44H,8-16,29-31H2,1-7H3
InChIKeyFIQMILIRDMDDCD-UHFFFAOYSA-N
MW646.95 g/mol
LogP10.45
Rot. Bonds22

About 8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol

8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol (PubChem CID 129179665) has the molecular formula C42H62O5 and a molecular weight of 646.95 g/mol. Its IUPAC name is 8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol.

Molecular Properties

Compound Name8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol
PubChem CID129179665
Molecular FormulaC42H62O5
Molecular Weight646.95 g/mol
Exact Mass646.46
IUPAC Name8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol
SMILESCCCCOc1ccc(C(C)(O)C(C)OC(C)(C)c2ccc(OCCCCCC(C)CC(O)c3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C42H62O5/c1-8-10-16-34-17-19-35(20-18-34)40(43)31-32(3)15-13-12-14-30-46-38-25-21-36(22-26-38)41(5,6)47-33(4)42(7,44)37-23-27-39(28-24-37)45-29-11-9-2/h17-28,32-33,40,43-44H,8-16,29-31H2,1-7H3
InChIKeyFIQMILIRDMDDCD-UHFFFAOYSA-N
XLogP10.45
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.95
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-3-[2-(4-ethoxyphenyl)propan-2-yloxy]butan-2-ol
CID 129179765
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
1-(4-butoxyphenyl)-4,4-dimethylpentan-3-ol
CID 82184926
3,5,5-trimethyl-1-(4-propoxyphenyl)hexan-1-ol
CID 115795331
3-methyl-1-(4-propylphenyl)pentan-1-ol
CID 114875906
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
2-amino-6-(4-butylphenoxy)-2-methylhexanamide
CID 115493137
4-(6-methyldecoxy)phenol
CID 14495583
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
(2R)-4-(4-butoxyphenyl)butan-2-ol
CID 93086996
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
1-(5-bromohexoxy)-4-hexylbenzene
CID 91231401

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol?
The IUPAC name of 8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol (CID 129179665) is 8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol.
What is the SMILES notation for 8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol?
The canonical SMILES for 8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol is CCCCOc1ccc(C(C)(O)C(C)OC(C)(C)c2ccc(OCCCCCC(C)CC(O)c3ccc(CCCC)cc3)cc2)cc1.
What is the InChIKey of 8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol?
The InChIKey is FIQMILIRDMDDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O5/c1-8-10-16-34-17-19-35(20-18-34)40(43)31-32(3)15-13-12-14-30-46-38-25-21-36(22-26-38)41(5,6)47-33(4)42(7,44)37-23-27-39(28-24-37)45-29-11-9-2/h17-28,32-33,40,43-44H,8-16,29-31H2,1-7H3.
What are the key properties of 8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol?
8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol has a molecular weight of 646.95 g/mol, XLogP of 10.45, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[3-(4-butoxyphenyl)-3-hydroxybutan-2-yl]oxypropan-2-yl]phenoxy]-1-(4-butylphenyl)-3-methyloctan-1-ol is sourced from PubChem (CID 129179665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).