ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate

C34H58O10 — CID 11802084

IUPACethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](OCOC)[C@@H](C)CC[C@@H](OCOC)[C@H](C)[C@H](OCOC)[C@H](C)CCOCc1ccc(OC)cc1
InChIInChI=1S/C34H58O10/c1-10-41-32(35)18-12-26(3)33(43-23-37-7)25(2)11-17-31(42-22-36-6)28(5)34(44-24-38-8)27(4)19-20-40-21-29-13-15-30(39-9)16-14-29/h12-16,18,25-28,31,33-34H,10-11,17,19-24H2,1-9H3/b18-12+/t25-,26+,27+,28-,31+,33-,34+/m0/s1
InChIKeyZJGRVBFXXUYJQE-NPDFEUOJSA-N
MW626.83 g/mol
LogP6.01
Rot. Bonds26

About ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate

ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate (PubChem CID 11802084) has the molecular formula C34H58O10 and a molecular weight of 626.83 g/mol. Its IUPAC name is ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate
PubChem CID11802084
Molecular FormulaC34H58O10
Molecular Weight626.83 g/mol
Exact Mass626.40
IUPAC Nameethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](OCOC)[C@@H](C)CC[C@@H](OCOC)[C@H](C)[C@H](OCOC)[C@H](C)CCOCc1ccc(OC)cc1
InChIInChI=1S/C34H58O10/c1-10-41-32(35)18-12-26(3)33(43-23-37-7)25(2)11-17-31(42-22-36-6)28(5)34(44-24-38-8)27(4)19-20-40-21-29-13-15-30(39-9)16-14-29/h12-16,18,25-28,31,33-34H,10-11,17,19-24H2,1-9H3/b18-12+/t25-,26+,27+,28-,31+,33-,34+/m0/s1
InChIKeyZJGRVBFXXUYJQE-NPDFEUOJSA-N
XLogP6.01
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate with MolForge

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Related Compounds

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ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
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ethyl (E,4S)-4-methyl-6-(phenylmethoxymethoxy)hex-2-enoate
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(3R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-3-ol
CID 89257971
tert-butyl-[(3S,4R,5S)-5-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-4-methylhept-1-en-3-yl]oxy-dimethylsilane
CID 71733102
ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate
CID 24900139
methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
CID 71733589
ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate?
The IUPAC name of ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate (CID 11802084) is ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate.
What is the SMILES notation for ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate?
The canonical SMILES for ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate is CCOC(=O)/C=C/[C@@H](C)[C@@H](OCOC)[C@@H](C)CC[C@@H](OCOC)[C@H](C)[C@H](OCOC)[C@H](C)CCOCc1ccc(OC)cc1.
What is the InChIKey of ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate?
The InChIKey is ZJGRVBFXXUYJQE-NPDFEUOJSA-N. The full InChI is InChI=1S/C34H58O10/c1-10-41-32(35)18-12-26(3)33(43-23-37-7)25(2)11-17-31(42-22-36-6)28(5)34(44-24-38-8)27(4)19-20-40-21-29-13-15-30(39-9)16-14-29/h12-16,18,25-28,31,33-34H,10-11,17,19-24H2,1-9H3/b18-12+/t25-,26+,27+,28-,31+,33-,34+/m0/s1.
What are the key properties of ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate?
ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate has a molecular weight of 626.83 g/mol, XLogP of 6.01, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5S,6S,9R,10S,11R,12R)-5,9,11-tris(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-4,6,10,12-tetramethyltetradec-2-enoate is sourced from PubChem (CID 11802084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).