[(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate

C10H18O3 — CID 56954179

IUPAC[(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate
SMILESC=C[C@@H](O)CCOC(=O)C(C)(C)C
InChIInChI=1S/C10H18O3/c1-5-8(11)6-7-13-9(12)10(2,3)4/h5,8,11H,1,6-7H2,2-4H3/t8-/m1/s1
InChIKeyLKKAJWXENLVOFB-MRVPVSSYSA-N
MW186.25 g/mol
LogP1.51
Rot. Bonds4

About [(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate

[(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate (PubChem CID 56954179) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is [(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate
PubChem CID56954179
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name[(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate
SMILESC=C[C@@H](O)CCOC(=O)C(C)(C)C
InChIInChI=1S/C10H18O3/c1-5-8(11)6-7-13-9(12)10(2,3)4/h5,8,11H,1,6-7H2,2-4H3/t8-/m1/s1
InChIKeyLKKAJWXENLVOFB-MRVPVSSYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-hydroxypent-4-enoate
CID 545575
tert-butyl (R)-3-hydroxypent-4-enoate
CID 10975952
Tert-butyl 3-hydroxypent-4-enoate
CID 11769016
4-Pentenoic acid, 3-hydroxy-2,2-dimethyl-, ethyl ester
CID 11321232
Tert-butyl 3-hydroxy-2-methylpent-4-enoate
CID 23372215
(3-Ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate
CID 121473314
ethyl (2S,3S)-3-hydroxy-2-methylpent-4-enoate
CID 57337738
Isobutyl erythro,threo-3-hydroxy-2-methyl-4-pentenoate
CID 73196157
Propan-2-yl 3-hydroxypent-4-enoate
CID 85599334
ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate
CID 134856908
[(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate
CID 134895945
Ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate
CID 134988302

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate (CID 56954179) is [(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate is C=C[C@@H](O)CCOC(=O)C(C)(C)C.
What is the InChIKey of [(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is LKKAJWXENLVOFB-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-8(11)6-7-13-9(12)10(2,3)4/h5,8,11H,1,6-7H2,2-4H3/t8-/m1/s1.
What are the key properties of [(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate?
[(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 186.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 56954179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).