(2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid

C12H22O3 — CID 54028672

IUPAC(2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid
SMILESCC=CC[C@@H](C)[C@@H](C(=O)O)C(C)OCC
InChIInChI=1S/C12H22O3/c1-5-7-8-9(3)11(12(13)14)10(4)15-6-2/h5,7,9-11H,6,8H2,1-4H3,(H,13,14)/t9-,10?,11-/m1/s1
InChIKeyLEAFKVIQTJSDQY-GLYLRITDSA-N
MW214.30 g/mol
LogP2.71
Rot. Bonds7

About (2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid

(2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid (PubChem CID 54028672) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid.

Molecular Properties

Compound Name(2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid
PubChem CID54028672
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid
SMILESCC=CC[C@@H](C)[C@@H](C(=O)O)C(C)OCC
InChIInChI=1S/C12H22O3/c1-5-7-8-9(3)11(12(13)14)10(4)15-6-2/h5,7,9-11H,6,8H2,1-4H3,(H,13,14)/t9-,10?,11-/m1/s1
InChIKeyLEAFKVIQTJSDQY-GLYLRITDSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid?
The IUPAC name of (2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid (CID 54028672) is (2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid.
What is the SMILES notation for (2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid?
The canonical SMILES for (2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid is CC=CC[C@@H](C)[C@@H](C(=O)O)C(C)OCC.
What is the InChIKey of (2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid?
The InChIKey is LEAFKVIQTJSDQY-GLYLRITDSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-8-9(3)11(12(13)14)10(4)15-6-2/h5,7,9-11H,6,8H2,1-4H3,(H,13,14)/t9-,10?,11-/m1/s1.
What are the key properties of (2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid?
(2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(1-ethoxyethyl)-3-methylhept-5-enoic acid is sourced from PubChem (CID 54028672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).