2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol

C31H44O4 — CID 57483416

IUPAC2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(OCC(CO)CO)c(C)c1
InChIInChI=1S/C31H44O4/c1-5-31(6-2,28-12-13-29(24(4)19-28)35-22-25(20-32)21-33)27-11-10-26(23(3)18-27)14-17-30(34)15-8-7-9-16-30/h10-14,17-19,25,32-34H,5-9,15-16,20-22H2,1-4H3/b17-14+
InChIKeyIBGYYGTZDXIVFH-SAPNQHFASA-N
MW480.69 g/mol
LogP6.10
Rot. Bonds11

About 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol

2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol (PubChem CID 57483416) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
PubChem CID57483416
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(OCC(CO)CO)c(C)c1
InChIInChI=1S/C31H44O4/c1-5-31(6-2,28-12-13-29(24(4)19-28)35-22-25(20-32)21-33)27-11-10-26(23(3)18-27)14-17-30(34)15-8-7-9-16-30/h10-14,17-19,25,32-34H,5-9,15-16,20-22H2,1-4H3/b17-14+
InChIKeyIBGYYGTZDXIVFH-SAPNQHFASA-N
XLogP6.10
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol?
The IUPAC name of 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol (CID 57483416) is 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol.
What is the SMILES notation for 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol?
The canonical SMILES for 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol is CCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(OCC(CO)CO)c(C)c1.
What is the InChIKey of 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol?
The InChIKey is IBGYYGTZDXIVFH-SAPNQHFASA-N. The full InChI is InChI=1S/C31H44O4/c1-5-31(6-2,28-12-13-29(24(4)19-28)35-22-25(20-32)21-33)27-11-10-26(23(3)18-27)14-17-30(34)15-8-7-9-16-30/h10-14,17-19,25,32-34H,5-9,15-16,20-22H2,1-4H3/b17-14+.
What are the key properties of 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol?
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol has a molecular weight of 480.69 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol is sourced from PubChem (CID 57483416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).