(E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid

C15H20O5 — CID 23749970

IUPAC(E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid
SMILESO=C(O)/C=C/CCC[C@@H](O)c1cccc(OCCO)c1
InChIInChI=1S/C15H20O5/c16-9-10-20-13-6-4-5-12(11-13)14(17)7-2-1-3-8-15(18)19/h3-6,8,11,14,16-17H,1-2,7,9-10H2,(H,18,19)/b8-3+/t14-/m1/s1
InChIKeyQDHGTXWSLCAYEL-SMDADKPZSA-N
MW280.32 g/mol
LogP1.90
Rot. Bonds9

About (E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid

(E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid (PubChem CID 23749970) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid.

Molecular Properties

Compound Name(E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid
PubChem CID23749970
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid
SMILESO=C(O)/C=C/CCC[C@@H](O)c1cccc(OCCO)c1
InChIInChI=1S/C15H20O5/c16-9-10-20-13-6-4-5-12(11-13)14(17)7-2-1-3-8-15(18)19/h3-6,8,11,14,16-17H,1-2,7,9-10H2,(H,18,19)/b8-3+/t14-/m1/s1
InChIKeyQDHGTXWSLCAYEL-SMDADKPZSA-N
XLogP1.90
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.90
H-Bond Donors ≤ 53
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

(E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23892782
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23892902
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23750076
4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine
CID 143786000
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
(E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide
CID 23920857
[(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23836820
(E,6S,7R)-N-(2-aminophenyl)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23779048
(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865139

Frequently Asked Questions

What is the IUPAC name of (E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid?
The IUPAC name of (E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid (CID 23749970) is (E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid.
What is the SMILES notation for (E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid?
The canonical SMILES for (E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid is O=C(O)/C=C/CCC[C@@H](O)c1cccc(OCCO)c1.
What is the InChIKey of (E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid?
The InChIKey is QDHGTXWSLCAYEL-SMDADKPZSA-N. The full InChI is InChI=1S/C15H20O5/c16-9-10-20-13-6-4-5-12(11-13)14(17)7-2-1-3-8-15(18)19/h3-6,8,11,14,16-17H,1-2,7,9-10H2,(H,18,19)/b8-3+/t14-/m1/s1.
What are the key properties of (E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid?
(E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid is sourced from PubChem (CID 23749970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).