(3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid

C10H16O4 — CID 58196025

IUPAC(3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid
SMILESCC(=O)[C@@](O)(CC=C(C)C)CC(=O)O
InChIInChI=1S/C10H16O4/c1-7(2)4-5-10(14,8(3)11)6-9(12)13/h4,14H,5-6H2,1-3H3,(H,12,13)/t10-/m1/s1
InChIKeyUKMQGHPEFQXDPI-SNVBAGLBSA-N
MW200.23 g/mol
LogP1.14
Rot. Bonds5

About (3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid

(3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid (PubChem CID 58196025) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name(3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid
PubChem CID58196025
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid
SMILESCC(=O)[C@@](O)(CC=C(C)C)CC(=O)O
InChIInChI=1S/C10H16O4/c1-7(2)4-5-10(14,8(3)11)6-9(12)13/h4,14H,5-6H2,1-3H3,(H,12,13)/t10-/m1/s1
InChIKeyUKMQGHPEFQXDPI-SNVBAGLBSA-N
XLogP1.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid?
The IUPAC name of (3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid (CID 58196025) is (3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid.
What is the SMILES notation for (3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid?
The canonical SMILES for (3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid is CC(=O)[C@@](O)(CC=C(C)C)CC(=O)O.
What is the InChIKey of (3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid?
The InChIKey is UKMQGHPEFQXDPI-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(2)4-5-10(14,8(3)11)6-9(12)13/h4,14H,5-6H2,1-3H3,(H,12,13)/t10-/m1/s1.
What are the key properties of (3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid?
(3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid is sourced from PubChem (CID 58196025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).