4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol

C30H38O4 — CID 140556409

IUPAC4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol
SMILESCCc1cc(C(O)(CC)CC)ccc1-c1cc(OCc2cc(C)c(O)c(CO)c2)ccc1CC
InChIInChI=1S/C30H38O4/c1-6-22-10-12-26(34-19-21-14-20(5)29(32)24(15-21)18-31)17-28(22)27-13-11-25(16-23(27)7-2)30(33,8-3)9-4/h10-17,31-33H,6-9,18-19H2,1-5H3
InChIKeyDMSYQMQARIBCAN-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.57
Rot. Bonds10

About 4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol

4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol (PubChem CID 140556409) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is 4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol.

Molecular Properties

Compound Name4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol
PubChem CID140556409
Molecular FormulaC30H38O4
Molecular Weight462.63 g/mol
Exact Mass462.28
IUPAC Name4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol
SMILESCCc1cc(C(O)(CC)CC)ccc1-c1cc(OCc2cc(C)c(O)c(CO)c2)ccc1CC
InChIInChI=1S/C30H38O4/c1-6-22-10-12-26(34-19-21-14-20(5)29(32)24(15-21)18-31)17-28(22)27-13-11-25(16-23(27)7-2)30(33,8-3)9-4/h10-17,31-33H,6-9,18-19H2,1-5H3
InChIKeyDMSYQMQARIBCAN-UHFFFAOYSA-N
XLogP6.57
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol with MolForge

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Related Compounds

3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 22606957
3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 22606897
2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11977557
3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol
CID 174444098
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 10159537
3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol
CID 10225161
3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 10182294
3-(4-chloro-3-ethylphenyl)pentan-3-ol
CID 91655907
3-[4-[4-[(4-butylphenyl)methoxy]-2-ethylphenyl]-3-ethylphenyl]propan-1-ol
CID 118150653
3-(3-ethyl-4-thiophen-2-ylphenyl)pentan-3-ol
CID 174386956
3-[4-[5-[2-[[3,4-bis(hydroxymethyl)phenyl]methyl]pyrrol-2-yl]-2-methylphenyl]-3-methylphenyl]pentan-3-ol
CID 91399475
3-[3-(naphthalen-2-ylmethoxy)phenyl]pentan-3-ol
CID 22406587

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol?
The IUPAC name of 4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol (CID 140556409) is 4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol.
What is the SMILES notation for 4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol?
The canonical SMILES for 4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol is CCc1cc(C(O)(CC)CC)ccc1-c1cc(OCc2cc(C)c(O)c(CO)c2)ccc1CC.
What is the InChIKey of 4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol?
The InChIKey is DMSYQMQARIBCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O4/c1-6-22-10-12-26(34-19-21-14-20(5)29(32)24(15-21)18-31)17-28(22)27-13-11-25(16-23(27)7-2)30(33,8-3)9-4/h10-17,31-33H,6-9,18-19H2,1-5H3.
What are the key properties of 4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol?
4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol has a molecular weight of 462.63 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol is sourced from PubChem (CID 140556409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).