methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate

C12H22O3 — CID 11745984

IUPACmethyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate
SMILESCCC[C@@H](O)[C@@H](CC=C(C)C)C(=O)OC
InChIInChI=1S/C12H22O3/c1-5-6-11(13)10(12(14)15-4)8-7-9(2)3/h7,10-11,13H,5-6,8H2,1-4H3/t10-,11-/m1/s1
InChIKeyWOTPTVXSNIITQD-GHMZBOCLSA-N
MW214.31 g/mol
LogP2.29
Rot. Bonds6

About methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate

methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate (PubChem CID 11745984) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate
PubChem CID11745984
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Namemethyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate
SMILESCCC[C@@H](O)[C@@H](CC=C(C)C)C(=O)OC
InChIInChI=1S/C12H22O3/c1-5-6-11(13)10(12(14)15-4)8-7-9(2)3/h7,10-11,13H,5-6,8H2,1-4H3/t10-,11-/m1/s1
InChIKeyWOTPTVXSNIITQD-GHMZBOCLSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.29
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

methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate
CID 158301061
methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
CID 11138520
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
methyl 3-acetyl-2-propylhexanoate
CID 142729907
methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate
CID 10751049
methyl 2-aminopentanoate
CID 533890
methyl 2-hydroxypentanoate
CID 543619
methyl (2S,3R)-3-amino-2-hydroxyhexanoate
CID 56605369
methyl (E)-2-hydroxy-3-methylhept-3-enoate
CID 22150999
methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate
CID 131848515
methyl (3S)-3-amino-2-hydroxyhexanoate;hydrochloride
CID 90189651
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate?
The IUPAC name of methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate (CID 11745984) is methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate.
What is the SMILES notation for methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate?
The canonical SMILES for methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate is CCC[C@@H](O)[C@@H](CC=C(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate?
The InChIKey is WOTPTVXSNIITQD-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-6-11(13)10(12(14)15-4)8-7-9(2)3/h7,10-11,13H,5-6,8H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate?
methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate has a molecular weight of 214.31 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate is sourced from PubChem (CID 11745984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).