[(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate

C13H24O3 — CID 101235915

IUPAC[(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@@](C)(O)CCCCCC
InChIInChI=1S/C13H24O3/c1-5-7-8-9-10-13(4,15)12(6-2)16-11(3)14/h6,12,15H,2,5,7-10H2,1,3-4H3/t12-,13+/m1/s1
InChIKeyNTIKMNTZKOVIDP-OLZOCXBDSA-N
MW228.33 g/mol
LogP2.83
Rot. Bonds8

About [(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate

[(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate (PubChem CID 101235915) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate
PubChem CID101235915
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@@](C)(O)CCCCCC
InChIInChI=1S/C13H24O3/c1-5-7-8-9-10-13(4,15)12(6-2)16-11(3)14/h6,12,15H,2,5,7-10H2,1,3-4H3/t12-,13+/m1/s1
InChIKeyNTIKMNTZKOVIDP-OLZOCXBDSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethylpent-1-en-3-yl acetate
CID 12593030
undec-1-en-3-yl acetate
CID 3023472
(3R,4S)-4-methyl-3-trimethylsilylpentadec-1-en-4-ol
CID 102493351
(3-butyl-3-methyldecan-2-yl) prop-2-enoate
CID 138569180
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
2,3-dimethyltridecan-3-ol
CID 14591139
ethenyl acetate;heptane
CID 19104449
ethenyl acetate;octadecane
CID 161470611
1-acetyloxytetradecyl acetate
CID 88785738
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
sodium 2-methanidylhexadecan-2-yl prop-2-enoate
CID 175848544
(3S)-2,3-dimethyloctan-3-ol
CID 25021578

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate (CID 101235915) is [(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate is C=C[C@@H](OC(C)=O)[C@@](C)(O)CCCCCC.
What is the InChIKey of [(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate?
The InChIKey is NTIKMNTZKOVIDP-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-7-8-9-10-13(4,15)12(6-2)16-11(3)14/h6,12,15H,2,5,7-10H2,1,3-4H3/t12-,13+/m1/s1.
What are the key properties of [(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate?
[(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate has a molecular weight of 228.33 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate is sourced from PubChem (CID 101235915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).