ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate

C17H24O4 — CID 101420262

IUPACethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C17H24O4/c1-3-21-17(19)10-9-14(2)16(18)11-12-20-13-15-7-5-4-6-8-15/h4-10,14,16,18H,3,11-13H2,1-2H3/b10-9+/t14-,16+/m0/s1
InChIKeyNIRFFOHZKBDHGP-KTMLPXRHSA-N
MW292.38 g/mol
LogP2.71
Rot. Bonds9

About ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate

ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate (PubChem CID 101420262) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
PubChem CID101420262
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C17H24O4/c1-3-21-17(19)10-9-14(2)16(18)11-12-20-13-15-7-5-4-6-8-15/h4-10,14,16,18H,3,11-13H2,1-2H3/b10-9+/t14-,16+/m0/s1
InChIKeyNIRFFOHZKBDHGP-KTMLPXRHSA-N
XLogP2.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4S)-4-methyl-6-(phenylmethoxymethoxy)hex-2-enoate
CID 10957295
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255
(E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol
CID 11770840
ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
CID 101460946
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
CID 71733589
4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate
CID 102262678
ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
CID 11097751
(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate?
The IUPAC name of ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate (CID 101420262) is ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate.
What is the SMILES notation for ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate?
The canonical SMILES for ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate is CCOC(=O)/C=C/[C@H](C)[C@H](O)CCOCc1ccccc1.
What is the InChIKey of ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate?
The InChIKey is NIRFFOHZKBDHGP-KTMLPXRHSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-21-17(19)10-9-14(2)16(18)11-12-20-13-15-7-5-4-6-8-15/h4-10,14,16,18H,3,11-13H2,1-2H3/b10-9+/t14-,16+/m0/s1.
What are the key properties of ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate?
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate has a molecular weight of 292.38 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate is sourced from PubChem (CID 101420262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).