[(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate

C10H16O3 — CID 23726587

IUPAC[(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate
SMILESC=CCC(=O)O[C@@H](C)C(=C)[C@H](C)O
InChIInChI=1S/C10H16O3/c1-5-6-10(12)13-9(4)7(2)8(3)11/h5,8-9,11H,1-2,6H2,3-4H3/t8-,9-/m0/s1
InChIKeyFXELPUKXUXXAAV-IUCAKERBSA-N
MW184.23 g/mol
LogP1.43
Rot. Bonds5

About [(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate

[(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate (PubChem CID 23726587) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate.

Molecular Properties

Compound Name[(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate
PubChem CID23726587
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate
SMILESC=CCC(=O)O[C@@H](C)C(=C)[C@H](C)O
InChIInChI=1S/C10H16O3/c1-5-6-10(12)13-9(4)7(2)8(3)11/h5,8-9,11H,1-2,6H2,3-4H3/t8-,9-/m0/s1
InChIKeyFXELPUKXUXXAAV-IUCAKERBSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-4-methylidenehexan-3-yl) but-3-enoate
CID 123375586
1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate
CID 140568539
but-3-enoic acid;1-hydroxyethyl 2-methylprop-2-enoate
CID 87377367
1-(4-hydroxyphenyl)propan-2-yl but-3-enoate
CID 67841944
1-[4-(4-hydroxyphenyl)phenyl]propan-2-yl but-3-enoate
CID 67841946
[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate
CID 58193508
prop-2-enyl 3-hydroxybutanoate
CID 14360290
2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene
CID 86631788
azane;prop-2-enyl but-3-enoate
CID 88514758
2,2,3,5-tetramethylhexan-3-yl but-3-enoate
CID 88886584
butan-2-yl pent-4-enoate
CID 58193499
butan-2-yl 3-oxopropanoate
CID 91092014

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate?
The IUPAC name of [(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate (CID 23726587) is [(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate.
What is the SMILES notation for [(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate?
The canonical SMILES for [(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate is C=CCC(=O)O[C@@H](C)C(=C)[C@H](C)O.
What is the InChIKey of [(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate?
The InChIKey is FXELPUKXUXXAAV-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-6-10(12)13-9(4)7(2)8(3)11/h5,8-9,11H,1-2,6H2,3-4H3/t8-,9-/m0/s1.
What are the key properties of [(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate?
[(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate is sourced from PubChem (CID 23726587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).