ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate

C18H26O5 — CID 11023702

IUPACethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate
SMILESCCOC(=O)[C@@H](O)CC(COCc1ccc(OC)cc1)=C(C)C
InChIInChI=1S/C18H26O5/c1-5-23-18(20)17(19)10-15(13(2)3)12-22-11-14-6-8-16(21-4)9-7-14/h6-9,17,19H,5,10-12H2,1-4H3/t17-/m0/s1
InChIKeyDOBHUIGJCRSVMX-KRWDZBQOSA-N
MW322.40 g/mol
LogP2.86
Rot. Bonds9

About ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate

ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate (PubChem CID 11023702) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate
PubChem CID11023702
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate
SMILESCCOC(=O)[C@@H](O)CC(COCc1ccc(OC)cc1)=C(C)C
InChIInChI=1S/C18H26O5/c1-5-23-18(20)17(19)10-15(13(2)3)12-22-11-14-6-8-16(21-4)9-7-14/h6-9,17,19H,5,10-12H2,1-4H3/t17-/m0/s1
InChIKeyDOBHUIGJCRSVMX-KRWDZBQOSA-N
XLogP2.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate
CID 134944528
ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658
(4-methoxyphenyl)methyl silylformate
CID 123289214
ethyl (E,4S)-4-methoxy-6-[(4-methoxyphenyl)methoxy]-2-methylhex-2-enoate
CID 134839548
ethyl (3R)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 10015086

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate?
The IUPAC name of ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate (CID 11023702) is ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate is CCOC(=O)[C@@H](O)CC(COCc1ccc(OC)cc1)=C(C)C.
What is the InChIKey of ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate?
The InChIKey is DOBHUIGJCRSVMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26O5/c1-5-23-18(20)17(19)10-15(13(2)3)12-22-11-14-6-8-16(21-4)9-7-14/h6-9,17,19H,5,10-12H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate?
ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate has a molecular weight of 322.40 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]-5-methylhex-4-enoate is sourced from PubChem (CID 11023702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).