methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate

C13H24O2 — CID 10751049

IUPACmethyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate
SMILESC=C(C)[C@H](CCC)[C@H](CCC)C(=O)OC
InChIInChI=1S/C13H24O2/c1-6-8-11(10(3)4)12(9-7-2)13(14)15-5/h11-12H,3,6-9H2,1-2,4-5H3/t11-,12-/m0/s1
InChIKeyIQAHPKRBZPRJJI-RYUDHWBXSA-N
MW212.33 g/mol
LogP3.57
Rot. Bonds7

About methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate

methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate (PubChem CID 10751049) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate
PubChem CID10751049
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namemethyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate
SMILESC=C(C)[C@H](CCC)[C@H](CCC)C(=O)OC
InChIInChI=1S/C13H24O2/c1-6-8-11(10(3)4)12(9-7-2)13(14)15-5/h11-12H,3,6-9H2,1-2,4-5H3/t11-,12-/m0/s1
InChIKeyIQAHPKRBZPRJJI-RYUDHWBXSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-acetyl-2-propylhexanoate
CID 142729907
methyl (2S,3R)-3-ethyl-2,4-dimethylpent-4-enoate
CID 10844880
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
fermium;(2R,3S)-3-methoxycarbonyl-2-(2-methylpropyl)hexanoic acid
CID 59060134
methyl 2-hydroxypentanoate
CID 543619
methyl 2-aminopentanoate
CID 533890
16-methoxycarbonyl-5,9,13,17-tetramethyloctadecane-3,7,11-tricarboxylic acid
CID 175111700
methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate
CID 11745984
methyl (2R)-2-methoxypentanoate
CID 30403288
methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
CID 11138520
methyl (2R,3R)-2-ethyl-4-methyl-3-(phenylmethoxymethyl)pent-4-enoate
CID 10492730
ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate
CID 58666215

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate?
The IUPAC name of methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate (CID 10751049) is methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate.
What is the SMILES notation for methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate?
The canonical SMILES for methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate is C=C(C)[C@H](CCC)[C@H](CCC)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate?
The InChIKey is IQAHPKRBZPRJJI-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-8-11(10(3)4)12(9-7-2)13(14)15-5/h11-12H,3,6-9H2,1-2,4-5H3/t11-,12-/m0/s1.
What are the key properties of methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate?
methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate has a molecular weight of 212.33 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate is sourced from PubChem (CID 10751049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).