ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate

C31H42O6 — CID 101241449

IUPACethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate
SMILESCCOC(=O)/C=C/O[C@H](CCC=O)[C@@H](CCCC[C@H](CC)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H42O6/c1-3-28(36-24-26-14-7-5-8-15-26)18-11-12-19-30(37-25-27-16-9-6-10-17-27)29(20-13-22-32)35-23-21-31(33)34-4-2/h5-10,14-17,21-23,28-30H,3-4,11-13,18-20,24-25H2,1-2H3/b23-21+/t28-,29+,30+/m0/s1
InChIKeyWFIDHZRWJHHAKX-GFPODBNZSA-N
MW510.67 g/mol
LogP6.57
Rot. Bonds20

About ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate

ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate (PubChem CID 101241449) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate
PubChem CID101241449
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Nameethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate
SMILESCCOC(=O)/C=C/O[C@H](CCC=O)[C@@H](CCCC[C@H](CC)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H42O6/c1-3-28(36-24-26-14-7-5-8-15-26)18-11-12-19-30(37-25-27-16-9-6-10-17-27)29(20-13-22-32)35-23-21-31(33)34-4-2/h5-10,14-17,21-23,28-30H,3-4,11-13,18-20,24-25H2,1-2H3/b23-21+/t28-,29+,30+/m0/s1
InChIKeyWFIDHZRWJHHAKX-GFPODBNZSA-N
XLogP6.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate with MolForge

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Related Compounds

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CID 87287062
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CID 101300485
ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate
CID 15534835
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CID 163975632
methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate
CID 10895587
diethyl 3-phenylmethoxypentanedioate
CID 73212048
(3R)-3-phenylmethoxyoctadecanal
CID 71606936
(3R)-3-phenylmethoxypentan-1-ol
CID 130841649
ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
CID 101460946
barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate)
CID 101300486
hexan-3-yloxymethylbenzene
CID 20782034
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate (CID 101241449) is ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate is CCOC(=O)/C=C/O[C@H](CCC=O)[C@@H](CCCC[C@H](CC)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate?
The InChIKey is WFIDHZRWJHHAKX-GFPODBNZSA-N. The full InChI is InChI=1S/C31H42O6/c1-3-28(36-24-26-14-7-5-8-15-26)18-11-12-19-30(37-25-27-16-9-6-10-17-27)29(20-13-22-32)35-23-21-31(33)34-4-2/h5-10,14-17,21-23,28-30H,3-4,11-13,18-20,24-25H2,1-2H3/b23-21+/t28-,29+,30+/m0/s1.
What are the key properties of ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate?
ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate has a molecular weight of 510.67 g/mol, XLogP of 6.57, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate is sourced from PubChem (CID 101241449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).