ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate

C19H28O5 — CID 134944528

IUPACethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](O)C(C)(C)COCc1ccc(OC)cc1
InChIInChI=1S/C19H28O5/c1-5-24-18(21)8-6-7-17(20)19(2,3)14-23-13-15-9-11-16(22-4)12-10-15/h6,8-12,17,20H,5,7,13-14H2,1-4H3/b8-6+/t17-/m1/s1
InChIKeyYNDYZRDHBTZNDF-DBWMJRBXSA-N
MW336.43 g/mol
LogP3.11
Rot. Bonds10

About ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate

ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate (PubChem CID 134944528) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate
PubChem CID134944528
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Nameethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](O)C(C)(C)COCc1ccc(OC)cc1
InChIInChI=1S/C19H28O5/c1-5-24-18(21)8-6-7-17(20)19(2,3)14-23-13-15-9-11-16(22-4)12-10-15/h6,8-12,17,20H,5,7,13-14H2,1-4H3/b8-6+/t17-/m1/s1
InChIKeyYNDYZRDHBTZNDF-DBWMJRBXSA-N
XLogP3.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658
ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate
CID 45101568
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
ethyl 5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3-oxopentanoate
CID 11034192
ethyl (2E,4E)-9-[(4-methoxyphenyl)methoxy]nona-2,4-dienoate
CID 72700869
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pent-2-enoate
CID 11703319
ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate
CID 24900139
ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate
CID 135055916
[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]oct-2-enoate
CID 24756277
ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate?
The IUPAC name of ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate (CID 134944528) is ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate.
What is the SMILES notation for ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate?
The canonical SMILES for ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate is CCOC(=O)/C=C/C[C@@H](O)C(C)(C)COCc1ccc(OC)cc1.
What is the InChIKey of ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate?
The InChIKey is YNDYZRDHBTZNDF-DBWMJRBXSA-N. The full InChI is InChI=1S/C19H28O5/c1-5-24-18(21)8-6-7-17(20)19(2,3)14-23-13-15-9-11-16(22-4)12-10-15/h6,8-12,17,20H,5,7,13-14H2,1-4H3/b8-6+/t17-/m1/s1.
What are the key properties of ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate?
ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate has a molecular weight of 336.43 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate is sourced from PubChem (CID 134944528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).