1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate

C29H36O8 — CID 141012098

IUPAC1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate
SMILESC/C=C(\O)C(=O)OC(CC)Oc1ccc(C(C)(C)c2ccc(OC(CC)OC(=O)/C(O)=C/C)cc2)cc1
InChIInChI=1S/C29H36O8/c1-7-23(30)27(32)36-25(9-3)34-21-15-11-19(12-16-21)29(5,6)20-13-17-22(18-14-20)35-26(10-4)37-28(33)24(31)8-2/h7-8,11-18,25-26,30-31H,9-10H2,1-6H3/b23-7-,24-8-
InChIKeyJMPDBXAHWVYRGL-YLSUZJBISA-N
MW512.60 g/mol
LogP6.25
Rot. Bonds12

About 1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate

1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate (PubChem CID 141012098) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is 1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate.

Molecular Properties

Compound Name1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate
PubChem CID141012098
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate
SMILESC/C=C(\O)C(=O)OC(CC)Oc1ccc(C(C)(C)c2ccc(OC(CC)OC(=O)/C(O)=C/C)cc2)cc1
InChIInChI=1S/C29H36O8/c1-7-23(30)27(32)36-25(9-3)34-21-15-11-19(12-16-21)29(5,6)20-13-17-22(18-14-20)35-26(10-4)37-28(33)24(31)8-2/h7-8,11-18,25-26,30-31H,9-10H2,1-6H3/b23-7-,24-8-
InChIKeyJMPDBXAHWVYRGL-YLSUZJBISA-N
XLogP6.25
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate
CID 21217261
2-[4-[2-[4-(1-carboxyethoxy)phenyl]propan-2-yl]phenoxy]propanoic acid
CID 110193293
3-[4-[2-[4-(3-hydroxy-1-phenoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-1-ol
CID 3035140
[4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate
CID 130222536
4-[2-[4-(1-hydroxypropoxy)phenyl]propan-2-yl]phenol
CID 70641733
[4-(2-phenylpropan-2-yl)phenoxy]methanediol
CID 134502712
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470
(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid
CID 139204486
[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 118043540
2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid
CID 43753895
4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate
CID 138566498
3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid
CID 63074638

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate?
The IUPAC name of 1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate (CID 141012098) is 1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate.
What is the SMILES notation for 1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate?
The canonical SMILES for 1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate is C/C=C(\O)C(=O)OC(CC)Oc1ccc(C(C)(C)c2ccc(OC(CC)OC(=O)/C(O)=C/C)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate?
The InChIKey is JMPDBXAHWVYRGL-YLSUZJBISA-N. The full InChI is InChI=1S/C29H36O8/c1-7-23(30)27(32)36-25(9-3)34-21-15-11-19(12-16-21)29(5,6)20-13-17-22(18-14-20)35-26(10-4)37-28(33)24(31)8-2/h7-8,11-18,25-26,30-31H,9-10H2,1-6H3/b23-7-,24-8-.
What are the key properties of 1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate?
1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate has a molecular weight of 512.60 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate is sourced from PubChem (CID 141012098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).