(2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid

C11H18O2 — CID 11041368

IUPAC(2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid
SMILESC=C[C@H](CCC)[C@H](C(=C)C)C(=O)O
InChIInChI=1S/C11H18O2/c1-5-7-9(6-2)10(8(3)4)11(12)13/h6,9-10H,2-3,5,7H2,1,4H3,(H,12,13)/t9-,10+/m1/s1
InChIKeyQMWSXLNVIMRKDE-ZJUUUORDSA-N
MW182.26 g/mol
LogP2.87
Rot. Bonds6

About (2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid

(2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid (PubChem CID 11041368) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid
PubChem CID11041368
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid
SMILESC=C[C@H](CCC)[C@H](C(=C)C)C(=O)O
InChIInChI=1S/C11H18O2/c1-5-7-9(6-2)10(8(3)4)11(12)13/h6,9-10H,2-3,5,7H2,1,4H3,(H,12,13)/t9-,10+/m1/s1
InChIKeyQMWSXLNVIMRKDE-ZJUUUORDSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-ethenyl-2-methylhexanoic acid
CID 101105350
2-dodec-1-en-3-ylpropanedioic acid
CID 59411846
(2R,3R)-2-bromo-3-ethenylhexanoic acid
CID 5324950
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
(2R,3S)-3-hydroxy-2-propylpent-4-enoic acid
CID 135047760
carbonic acid;3-methylhex-1-ene
CID 161181273
dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
CID 14170343
2-pentan-2-ylpropanedioic acid
CID 11469359
(2R)-pentane-1,1,2-tricarboxylic acid
CID 54153831
methyl 2-acetyl-3-ethenyloctanoate
CID 132536244
propan-2-yl (3S,4R)-4-ethenyl-3-methyl-2-oxoheptanoate
CID 101004444
propan-2-yl (3S,4S)-4-ethenyl-2-oxo-3-propylheptanoate
CID 102021709

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid?
The IUPAC name of (2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid (CID 11041368) is (2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid.
What is the SMILES notation for (2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid?
The canonical SMILES for (2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid is C=C[C@H](CCC)[C@H](C(=C)C)C(=O)O.
What is the InChIKey of (2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid?
The InChIKey is QMWSXLNVIMRKDE-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-7-9(6-2)10(8(3)4)11(12)13/h6,9-10H,2-3,5,7H2,1,4H3,(H,12,13)/t9-,10+/m1/s1.
What are the key properties of (2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid?
(2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid has a molecular weight of 182.26 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-ethenyl-2-prop-1-en-2-ylhexanoic acid is sourced from PubChem (CID 11041368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).