(2R,3R)-3-methoxy-2-methylhept-6-enoic acid

C9H16O3 — CID 86675866

IUPAC(2R,3R)-3-methoxy-2-methylhept-6-enoic acid
SMILESC=CCC[C@@H](OC)[C@@H](C)C(=O)O
InChIInChI=1S/C9H16O3/c1-4-5-6-8(12-3)7(2)9(10)11/h4,7-8H,1,5-6H2,2-3H3,(H,10,11)/t7-,8-/m1/s1
InChIKeyHJUAUQYSCWRRHQ-HTQZYQBOSA-N
MW172.22 g/mol
LogP1.69
Rot. Bonds6

About (2R,3R)-3-methoxy-2-methylhept-6-enoic acid

(2R,3R)-3-methoxy-2-methylhept-6-enoic acid (PubChem CID 86675866) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2R,3R)-3-methoxy-2-methylhept-6-enoic acid.

Molecular Properties

Compound Name(2R,3R)-3-methoxy-2-methylhept-6-enoic acid
PubChem CID86675866
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2R,3R)-3-methoxy-2-methylhept-6-enoic acid
SMILESC=CCC[C@@H](OC)[C@@H](C)C(=O)O
InChIInChI=1S/C9H16O3/c1-4-5-6-8(12-3)7(2)9(10)11/h4,7-8H,1,5-6H2,2-3H3,(H,10,11)/t7-,8-/m1/s1
InChIKeyHJUAUQYSCWRRHQ-HTQZYQBOSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-methoxy-2-methylhept-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methoxy-2-methylhept-6-enoic acid?
The IUPAC name of (2R,3R)-3-methoxy-2-methylhept-6-enoic acid (CID 86675866) is (2R,3R)-3-methoxy-2-methylhept-6-enoic acid.
What is the SMILES notation for (2R,3R)-3-methoxy-2-methylhept-6-enoic acid?
The canonical SMILES for (2R,3R)-3-methoxy-2-methylhept-6-enoic acid is C=CCC[C@@H](OC)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3R)-3-methoxy-2-methylhept-6-enoic acid?
The InChIKey is HJUAUQYSCWRRHQ-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-6-8(12-3)7(2)9(10)11/h4,7-8H,1,5-6H2,2-3H3,(H,10,11)/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-3-methoxy-2-methylhept-6-enoic acid?
(2R,3R)-3-methoxy-2-methylhept-6-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methoxy-2-methylhept-6-enoic acid is sourced from PubChem (CID 86675866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).