(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid

C13H16O3 — CID 10036404

IUPAC(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid
SMILESC=C(C[C@@H](O)[C@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C13H16O3/c1-9(13(15)16)8-12(14)10(2)11-6-4-3-5-7-11/h3-7,10,12,14H,1,8H2,2H3,(H,15,16)/t10-,12-/m1/s1
InChIKeyQZWMIXRCARHGJU-ZYHUDNBSSA-N
MW220.27 g/mol
LogP2.18
Rot. Bonds5

About (4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid

(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid (PubChem CID 10036404) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid.

Molecular Properties

Compound Name(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid
PubChem CID10036404
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid
SMILESC=C(C[C@@H](O)[C@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C13H16O3/c1-9(13(15)16)8-12(14)10(2)11-6-4-3-5-7-11/h3-7,10,12,14H,1,8H2,2H3,(H,15,16)/t10-,12-/m1/s1
InChIKeyQZWMIXRCARHGJU-ZYHUDNBSSA-N
XLogP2.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
3-hydroxy-2-methylidene-4-phenylpentanoic acid
CID 15082521
(2R,3S)-2-phenylhex-5-en-3-ol
CID 12633863
2-methylidene-4,5-diphenylhex-5-enoic acid
CID 22146396
2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid
CID 54496250
2-methylidene-6,6-diphenylhexanoic acid
CID 69118432
2-methylidene-4-phenoxy-4-phenylbutanoic acid
CID 126685900
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
(4S,5S)-4-methyl-5-phenylhexan-2-one
CID 102392446
(2S,3R,4R,6R,7R)-3,7-dihydroxy-4,6-dimethyl-2-phenylnonan-5-one
CID 15891028
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
(2R)-2-phenylheptan-3-ol
CID 91322845

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid?
The IUPAC name of (4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid (CID 10036404) is (4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid.
What is the SMILES notation for (4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid?
The canonical SMILES for (4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid is C=C(C[C@@H](O)[C@H](C)c1ccccc1)C(=O)O.
What is the InChIKey of (4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid?
The InChIKey is QZWMIXRCARHGJU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(13(15)16)8-12(14)10(2)11-6-4-3-5-7-11/h3-7,10,12,14H,1,8H2,2H3,(H,15,16)/t10-,12-/m1/s1.
What are the key properties of (4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid?
(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid is sourced from PubChem (CID 10036404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).