[(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate

C13H24O3 — CID 134895945

IUPAC[(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate
SMILESCC/C=C/[C@H](O)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-6-7-8-11(14)10(2)9-16-12(15)13(3,4)5/h7-8,10-11,14H,6,9H2,1-5H3/b8-7+/t10-,11-/m0/s1
InChIKeyQQVXMHFLFPPAOG-IJUHFESZSA-N
MW228.33 g/mol
LogP2.54
Rot. Bonds5

About [(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate

[(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate (PubChem CID 134895945) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate
PubChem CID134895945
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate
SMILESCC/C=C/[C@H](O)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-6-7-8-11(14)10(2)9-16-12(15)13(3,4)5/h7-8,10-11,14H,6,9H2,1-5H3/b8-7+/t10-,11-/m0/s1
InChIKeyQQVXMHFLFPPAOG-IJUHFESZSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.54
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

[(3S,4E,6E,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
CID 11544212
3,14-Dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate
CID 73001624
3-Hydroxy-4-hexenoic acid, ethyl ester
CID 5462990
methyl (Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate
CID 16758353
[(3R,4E,6E,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
CID 163015088
4-Hexenoic acid, 3-hydroxy-2-methyl-, methyl ester, (R*,R*)-
CID 5368117
[(E)-5-hydroxy-2,6-dimethylhept-3-en-2-yl] acetate
CID 11138114
ethyl (E,3R)-3-hydroxyhex-4-enoate
CID 11542822
(E,2S,3R)-3-hydroxy-2-methylhex-4-enoic acid
CID 14035566
[(Z,2S,3R)-3,6-dihydroxy-2,4-dimethylhex-4-enyl] 2,2-dimethylpropanoate
CID 16039495
diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate
CID 53231104
[(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate
CID 56954179

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate (CID 134895945) is [(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate is CC/C=C/[C@H](O)[C@@H](C)COC(=O)C(C)(C)C.
What is the InChIKey of [(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is QQVXMHFLFPPAOG-IJUHFESZSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-7-8-11(14)10(2)9-16-12(15)13(3,4)5/h7-8,10-11,14H,6,9H2,1-5H3/b8-7+/t10-,11-/m0/s1.
What are the key properties of [(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate?
[(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 228.33 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S)-3-hydroxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134895945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).