ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate

C35H50O4 — CID 58598599

IUPACethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(C(CC)(CC)c2ccc(/C=C/C3(O)CCCCC3)c(C)c2)cc1C
InChIInChI=1S/C35H50O4/c1-6-35(7-2,30-17-16-29(27(4)25-30)20-23-34(37)21-12-10-13-22-34)31-18-19-32(28(5)26-31)39-24-14-9-11-15-33(36)38-8-3/h16-20,23,25-26,37H,6-15,21-22,24H2,1-5H3/b23-20+
InChIKeyWYRAKSLZQAVBBX-BSYVCWPDSA-N
MW534.78 g/mol
LogP8.62
Rot. Bonds14

About ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate

ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate (PubChem CID 58598599) has the molecular formula C35H50O4 and a molecular weight of 534.78 g/mol. Its IUPAC name is ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate
PubChem CID58598599
Molecular FormulaC35H50O4
Molecular Weight534.78 g/mol
Exact Mass534.37
IUPAC Nameethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(C(CC)(CC)c2ccc(/C=C/C3(O)CCCCC3)c(C)c2)cc1C
InChIInChI=1S/C35H50O4/c1-6-35(7-2,30-17-16-29(27(4)25-30)20-23-34(37)21-12-10-13-22-34)31-18-19-32(28(5)26-31)39-24-14-9-11-15-33(36)38-8-3/h16-20,23,25-26,37H,6-15,21-22,24H2,1-5H3/b23-20+
InChIKeyWYRAKSLZQAVBBX-BSYVCWPDSA-N
XLogP8.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate?
The IUPAC name of ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate (CID 58598599) is ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate?
The canonical SMILES for ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate is CCOC(=O)CCCCCOc1ccc(C(CC)(CC)c2ccc(/C=C/C3(O)CCCCC3)c(C)c2)cc1C.
What is the InChIKey of ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate?
The InChIKey is WYRAKSLZQAVBBX-BSYVCWPDSA-N. The full InChI is InChI=1S/C35H50O4/c1-6-35(7-2,30-17-16-29(27(4)25-30)20-23-34(37)21-12-10-13-22-34)31-18-19-32(28(5)26-31)39-24-14-9-11-15-33(36)38-8-3/h16-20,23,25-26,37H,6-15,21-22,24H2,1-5H3/b23-20+.
What are the key properties of ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate?
ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate has a molecular weight of 534.78 g/mol, XLogP of 8.62, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate is sourced from PubChem (CID 58598599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).