ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate

C29H46O5 — CID 19042237

IUPACethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1(O)CCCC(/C=C/C(O)CCCCCCCCCCOc2ccccc2)C1
InChIInChI=1S/C29H46O5/c1-2-33-28(31)24-29(32)21-14-15-25(23-29)19-20-26(30)16-10-7-5-3-4-6-8-13-22-34-27-17-11-9-12-18-27/h9,11-12,17-20,25-26,30,32H,2-8,10,13-16,21-24H2,1H3/b20-19+
InChIKeyASRNSGNGFBDHEU-FMQUCBEESA-N
MW474.68 g/mol
LogP6.37
Rot. Bonds17

About ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate

ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate (PubChem CID 19042237) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate
PubChem CID19042237
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Nameethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1(O)CCCC(/C=C/C(O)CCCCCCCCCCOc2ccccc2)C1
InChIInChI=1S/C29H46O5/c1-2-33-28(31)24-29(32)21-14-15-25(23-29)19-20-26(30)16-10-7-5-3-4-6-8-13-22-34-27-17-11-9-12-18-27/h9,11-12,17-20,25-26,30,32H,2-8,10,13-16,21-24H2,1H3/b20-19+
InChIKeyASRNSGNGFBDHEU-FMQUCBEESA-N
XLogP6.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-Ethylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16738034
3-[4-(2-Methylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16747701
4-(Hexyloxy)phenyl 4-butylcyclohexanecarboxylate
CID 606557
3-[4-(3-Methoxypropoxy)phenyl]-3-phenylpropanoic acid
CID 16735096
3-{4-[(3-Methylbut-3-en-1-yl)oxy]phenyl}-3-phenylpropanoic acid
CID 16735109
3-[4-(3-Methylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16735364
3-[4-(Heptyloxy)phenyl]-3-phenylpropanoic acid
CID 16737678
3-{4-[(2E)-but-2-en-1-yloxy]phenyl}-3-phenylpropanoic acid
CID 16738033
3-(4-Butoxyphenyl)-3-phenylpropanoic acid
CID 16738035
3-[4-(Pentyloxy)phenyl]-3-phenylpropanoic acid
CID 16738036
3-Phenyl-3-(4-propoxyphenyl)propanoic acid
CID 16738220
3-[4-(Hexyloxy)phenyl]-3-phenylpropanoic acid
CID 16738221

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate (CID 19042237) is ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate is CCOC(=O)CC1(O)CCCC(/C=C/C(O)CCCCCCCCCCOc2ccccc2)C1.
What is the InChIKey of ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate?
The InChIKey is ASRNSGNGFBDHEU-FMQUCBEESA-N. The full InChI is InChI=1S/C29H46O5/c1-2-33-28(31)24-29(32)21-14-15-25(23-29)19-20-26(30)16-10-7-5-3-4-6-8-13-22-34-27-17-11-9-12-18-27/h9,11-12,17-20,25-26,30,32H,2-8,10,13-16,21-24H2,1H3/b20-19+.
What are the key properties of ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate?
ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate has a molecular weight of 474.68 g/mol, XLogP of 6.37, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-hydroxy-3-[(E)-3-hydroxy-13-phenoxytridec-1-enyl]cyclohexyl]acetate is sourced from PubChem (CID 19042237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).