ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate

C24H30O6 — CID 10740516

IUPACethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate
SMILESCCOC(=O)C#CCCCOCc1ccc(COCCCC#CC(=O)OCC)cc1
InChIInChI=1S/C24H30O6/c1-3-29-23(25)11-7-5-9-17-27-19-21-13-15-22(16-14-21)20-28-18-10-6-8-12-24(26)30-4-2/h13-16H,3-6,9-10,17-20H2,1-2H3
InChIKeyXZRGTNLLJIZHRH-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.41
Rot. Bonds12

About ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate

ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate (PubChem CID 10740516) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate.

Molecular Properties

Compound Nameethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate
PubChem CID10740516
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Nameethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate
SMILESCCOC(=O)C#CCCCOCc1ccc(COCCCC#CC(=O)OCC)cc1
InChIInChI=1S/C24H30O6/c1-3-29-23(25)11-7-5-9-17-27-19-21-13-15-22(16-14-21)20-28-18-10-6-8-12-24(26)30-4-2/h13-16H,3-6,9-10,17-20H2,1-2H3
InChIKeyXZRGTNLLJIZHRH-UHFFFAOYSA-N
XLogP3.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate with MolForge

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Related Compounds

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CID 71423797
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6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol
CID 11230051
ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
CID 59918021
6-ethoxyhex-2-ynoic acid
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CID 65176442
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
(4S)-9-phenylmethoxynon-5-yn-4-ol
CID 102048259
1-methoxy-4-(undec-8-ynoxymethyl)benzene
CID 118084775
icos-13-ynoxymethylbenzene
CID 134976299

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate?
The IUPAC name of ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate (CID 10740516) is ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate.
What is the SMILES notation for ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate?
The canonical SMILES for ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate is CCOC(=O)C#CCCCOCc1ccc(COCCCC#CC(=O)OCC)cc1.
What is the InChIKey of ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate?
The InChIKey is XZRGTNLLJIZHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-3-29-23(25)11-7-5-9-17-27-19-21-13-15-22(16-14-21)20-28-18-10-6-8-12-24(26)30-4-2/h13-16H,3-6,9-10,17-20H2,1-2H3.
What are the key properties of ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate?
ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate has a molecular weight of 414.50 g/mol, XLogP of 3.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate is sourced from PubChem (CID 10740516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).