(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid

C15H26O4 — CID 11747647

IUPAC(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
SMILESC=CC[C@@H](C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H26O4/c1-7-8-11(14(18)19-15(4,5)6)12(13(16)17)9-10(2)3/h7,10-12H,1,8-9H2,2-6H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyXPLYHCXPMSYODR-VXGBXAGGSA-N
MW270.37 g/mol
LogP3.27
Rot. Bonds7

About (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid

(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid (PubChem CID 11747647) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
PubChem CID11747647
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
SMILESC=CC[C@@H](C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H26O4/c1-7-8-11(14(18)19-15(4,5)6)12(13(16)17)9-10(2)3/h7,10-12H,1,8-9H2,2-6H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyXPLYHCXPMSYODR-VXGBXAGGSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid?
The IUPAC name of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid (CID 11747647) is (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid.
What is the SMILES notation for (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid?
The canonical SMILES for (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid is C=CC[C@@H](C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid?
The InChIKey is XPLYHCXPMSYODR-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-8-11(14(18)19-15(4,5)6)12(13(16)17)9-10(2)3/h7,10-12H,1,8-9H2,2-6H3,(H,16,17)/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid?
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid is sourced from PubChem (CID 11747647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).