propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate

C15H28O4 — CID 134896289

IUPACpropan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate
SMILESCCC/C=C/COC(C(=O)OC(C)C)C(O)C(C)C
InChIInChI=1S/C15H28O4/c1-6-7-8-9-10-18-14(13(16)11(2)3)15(17)19-12(4)5/h8-9,11-14,16H,6-7,10H2,1-5H3/b9-8+
InChIKeyBYDLGDUHSALNEA-CMDGGOBGSA-N
MW272.38 g/mol
LogP2.70
Rot. Bonds9

About propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate

propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate (PubChem CID 134896289) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate
PubChem CID134896289
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namepropan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate
SMILESCCC/C=C/COC(C(=O)OC(C)C)C(O)C(C)C
InChIInChI=1S/C15H28O4/c1-6-7-8-9-10-18-14(13(16)11(2)3)15(17)19-12(4)5/h8-9,11-14,16H,6-7,10H2,1-5H3/b9-8+
InChIKeyBYDLGDUHSALNEA-CMDGGOBGSA-N
XLogP2.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 139026615
Siegesbeckin G
CID 171121108
methyl 2-[(E)-hex-2-enoxy]-3-hydroxybutanoate
CID 15892946
1,2-Diacetyloxycyclohex-3-ene-1-carboxylic acid
CID 85989660
(e)-(2r,3r,4e,8e)-3-Hydroxy-2,4,8-trimethyldeca-4,8-dienolide
CID 129657491
(2S,4R)-6-methoxycarbonyl-4-methyl-2,3,4,7-tetrahydrooxepine-2-carboxylic acid
CID 131357578
methyl 2-[(Z)-hex-2-enoxy]-3-hydroxypentanoate
CID 134879462
methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate
CID 134879474
2-methoxyethyl 2-[(E)-hex-2-enoxy]-3-hydroxybutanoate
CID 134896225
2-methoxyethyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate
CID 134896288
Propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate
CID 134896354
(2S,3R,4S,5E,7R,8R)-3,7-dihydroxy-2,4,6,8-tetramethyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 135038038

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate?
The IUPAC name of propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate (CID 134896289) is propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate?
The canonical SMILES for propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate is CCC/C=C/COC(C(=O)OC(C)C)C(O)C(C)C.
What is the InChIKey of propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate?
The InChIKey is BYDLGDUHSALNEA-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H28O4/c1-6-7-8-9-10-18-14(13(16)11(2)3)15(17)19-12(4)5/h8-9,11-14,16H,6-7,10H2,1-5H3/b9-8+.
What are the key properties of propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate?
propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate has a molecular weight of 272.38 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(E)-hex-2-enoxy]-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 134896289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).