(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid

C9H14O4 — CID 170989002

IUPAC(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid
SMILESC/C=C\C(=O)O[C@H](CC)CC(=O)O
InChIInChI=1S/C9H14O4/c1-3-5-9(12)13-7(4-2)6-8(10)11/h3,5,7H,4,6H2,1-2H3,(H,10,11)/b5-3-/t7-/m1/s1
InChIKeyXZHUCKPRANDHAY-YSCPKTQFSA-N
MW186.21 g/mol
LogP1.36
Rot. Bonds5

About (3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid

(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid (PubChem CID 170989002) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid.

Molecular Properties

Compound Name(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid
PubChem CID170989002
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid
SMILESC/C=C\C(=O)O[C@H](CC)CC(=O)O
InChIInChI=1S/C9H14O4/c1-3-5-9(12)13-7(4-2)6-8(10)11/h3,5,7H,4,6H2,1-2H3,(H,10,11)/b5-3-/t7-/m1/s1
InChIKeyXZHUCKPRANDHAY-YSCPKTQFSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxypentanoic acid
CID 22152680
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
dipentan-3-yl hexa-2,4-dienedioate
CID 123772467
3-methylpentan-2-yl but-2-enoate
CID 86762558
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211
1-prop-2-enoyloxypropyl but-2-enoate
CID 141048851
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
1-phenylpropyl (E)-but-2-enoate
CID 22706710
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
3,3-dimethylhexan-2-yl (E)-but-2-enoate
CID 129033524
3-octadecanoyloxypentanoic acid
CID 138205096

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid?
The IUPAC name of (3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid (CID 170989002) is (3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid.
What is the SMILES notation for (3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid?
The canonical SMILES for (3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid is C/C=C\C(=O)O[C@H](CC)CC(=O)O.
What is the InChIKey of (3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid?
The InChIKey is XZHUCKPRANDHAY-YSCPKTQFSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-9(12)13-7(4-2)6-8(10)11/h3,5,7H,4,6H2,1-2H3,(H,10,11)/b5-3-/t7-/m1/s1.
What are the key properties of (3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid?
(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid is sourced from PubChem (CID 170989002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).