3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate

C17H24O4 — CID 58883205

IUPAC3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate
SMILESC[C@H](O)[C@H](C)C/C=C/C(=O)OCCCOc1ccccc1
InChIInChI=1S/C17H24O4/c1-14(15(2)18)8-6-11-17(19)21-13-7-12-20-16-9-4-3-5-10-16/h3-6,9-11,14-15,18H,7-8,12-13H2,1-2H3/b11-6+/t14-,15+/m1/s1
InChIKeyRMQUQZFDNAZYDF-WTMFUUHESA-N
MW292.37 g/mol
LogP2.96
Rot. Bonds9

About 3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate

3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate (PubChem CID 58883205) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate.

Molecular Properties

Compound Name3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate
PubChem CID58883205
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate
SMILESC[C@H](O)[C@H](C)C/C=C/C(=O)OCCCOc1ccccc1
InChIInChI=1S/C17H24O4/c1-14(15(2)18)8-6-11-17(19)21-13-7-12-20-16-9-4-3-5-10-16/h3-6,9-11,14-15,18H,7-8,12-13H2,1-2H3/b11-6+/t14-,15+/m1/s1
InChIKeyRMQUQZFDNAZYDF-WTMFUUHESA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.96
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

2,3-dimethyl-6-phenoxyhexanoic acid
CID 81008154
prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate
CID 23846718
2-phenoxyethyl 2-aminopropanoate
CID 61301873
2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate
CID 150583072
(E,2S,3R)-3-methyl-6-(4-phenoxyphenyl)hex-5-en-2-ol
CID 58883202
3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
CID 43238749
2-phenoxyethyl 3-(4-methylphenyl)prop-2-enoate
CID 4980924
2-phenoxyethyl 3,3-diphenylprop-2-enoate
CID 71400914
N-[(2S)-2-hydroxypropyl]-4-phenoxybutanamide
CID 83030039
2-amino-N-(2-phenoxyethyl)propanamide;hydrochloride
CID 119268582
N-(2-aminopropyl)-4-phenoxybutanamide
CID 82354182
4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate
CID 69125293

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate?
The IUPAC name of 3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate (CID 58883205) is 3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate.
What is the SMILES notation for 3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate?
The canonical SMILES for 3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate is C[C@H](O)[C@H](C)C/C=C/C(=O)OCCCOc1ccccc1.
What is the InChIKey of 3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate?
The InChIKey is RMQUQZFDNAZYDF-WTMFUUHESA-N. The full InChI is InChI=1S/C17H24O4/c1-14(15(2)18)8-6-11-17(19)21-13-7-12-20-16-9-4-3-5-10-16/h3-6,9-11,14-15,18H,7-8,12-13H2,1-2H3/b11-6+/t14-,15+/m1/s1.
What are the key properties of 3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate?
3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate has a molecular weight of 292.37 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl (E,5R,6S)-6-hydroxy-5-methylhept-2-enoate is sourced from PubChem (CID 58883205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).