propyl 2,3-dihydroxy-4-methylpent-3-enoate

C9H16O4 — CID 18431824

IUPACpropyl 2,3-dihydroxy-4-methylpent-3-enoate
SMILESCCCOC(=O)C(O)C(O)=C(C)C
InChIInChI=1S/C9H16O4/c1-4-5-13-9(12)8(11)7(10)6(2)3/h8,10-11H,4-5H2,1-3H3
InChIKeyJSRUCNDCVXBPCL-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.15
Rot. Bonds4

About propyl 2,3-dihydroxy-4-methylpent-3-enoate

propyl 2,3-dihydroxy-4-methylpent-3-enoate (PubChem CID 18431824) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is propyl 2,3-dihydroxy-4-methylpent-3-enoate.

Molecular Properties

Compound Namepropyl 2,3-dihydroxy-4-methylpent-3-enoate
PubChem CID18431824
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namepropyl 2,3-dihydroxy-4-methylpent-3-enoate
SMILESCCCOC(=O)C(O)C(O)=C(C)C
InChIInChI=1S/C9H16O4/c1-4-5-13-9(12)8(11)7(10)6(2)3/h8,10-11H,4-5H2,1-3H3
InChIKeyJSRUCNDCVXBPCL-UHFFFAOYSA-N
XLogP1.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-oxo-3-propoxypropanoic acid
CID 21477330
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CID 142730005
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propyl (2R,3S)-3-hydroxy-2-methylbutanoate
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propyl 2-amino-3-oxobutanoate
CID 174900765
CID 175808043
CID 175808043
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
dipropyl 2,3-diiodobutanedioate
CID 87640369
propyl acetate;hydrate
CID 122690555
propyl (2R)-2-methylbutanoate
CID 86306230
propyl (2S)-2-chloropropanoate
CID 40565872
dipropyl 2,3-dimethoxybutanedioate
CID 139989452

Frequently Asked Questions

What is the IUPAC name of propyl 2,3-dihydroxy-4-methylpent-3-enoate?
The IUPAC name of propyl 2,3-dihydroxy-4-methylpent-3-enoate (CID 18431824) is propyl 2,3-dihydroxy-4-methylpent-3-enoate.
What is the SMILES notation for propyl 2,3-dihydroxy-4-methylpent-3-enoate?
The canonical SMILES for propyl 2,3-dihydroxy-4-methylpent-3-enoate is CCCOC(=O)C(O)C(O)=C(C)C.
What is the InChIKey of propyl 2,3-dihydroxy-4-methylpent-3-enoate?
The InChIKey is JSRUCNDCVXBPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-5-13-9(12)8(11)7(10)6(2)3/h8,10-11H,4-5H2,1-3H3.
What are the key properties of propyl 2,3-dihydroxy-4-methylpent-3-enoate?
propyl 2,3-dihydroxy-4-methylpent-3-enoate has a molecular weight of 188.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,3-dihydroxy-4-methylpent-3-enoate is sourced from PubChem (CID 18431824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).