(E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid

C16H16O4 — CID 23749489

IUPAC(E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid
SMILESC[C@H](/C=C/C(=O)O)[C@H](O)c1ccc(O)c2ccccc12
InChIInChI=1S/C16H16O4/c1-10(6-9-15(18)19)16(20)13-7-8-14(17)12-5-3-2-4-11(12)13/h2-10,16-17,20H,1H3,(H,18,19)/b9-6+/t10-,16+/m1/s1
InChIKeyIPKYMGDEHLQIJZ-SLQQMTNZSA-N
MW272.30 g/mol
LogP2.86
Rot. Bonds4

About (E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid

(E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid (PubChem CID 23749489) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid
PubChem CID23749489
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid
SMILESC[C@H](/C=C/C(=O)O)[C@H](O)c1ccc(O)c2ccccc12
InChIInChI=1S/C16H16O4/c1-10(6-9-15(18)19)16(20)13-7-8-14(17)12-5-3-2-4-11(12)13/h2-10,16-17,20H,1H3,(H,18,19)/b9-6+/t10-,16+/m1/s1
InChIKeyIPKYMGDEHLQIJZ-SLQQMTNZSA-N
XLogP2.86
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid?
The IUPAC name of (E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid (CID 23749489) is (E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid.
What is the SMILES notation for (E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid?
The canonical SMILES for (E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid is C[C@H](/C=C/C(=O)O)[C@H](O)c1ccc(O)c2ccccc12.
What is the InChIKey of (E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid?
The InChIKey is IPKYMGDEHLQIJZ-SLQQMTNZSA-N. The full InChI is InChI=1S/C16H16O4/c1-10(6-9-15(18)19)16(20)13-7-8-14(17)12-5-3-2-4-11(12)13/h2-10,16-17,20H,1H3,(H,18,19)/b9-6+/t10-,16+/m1/s1.
What are the key properties of (E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid?
(E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 23749489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).