[(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate

C14H18O2 — CID 174059188

IUPAC[(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate
SMILESCC(=O)OC[C@@H](C)C=Cc1ccc(C)cc1
InChIInChI=1S/C14H18O2/c1-11-4-7-14(8-5-11)9-6-12(2)10-16-13(3)15/h4-9,12H,10H2,1-3H3/t12-/m0/s1
InChIKeyNHXVHKMKCJAJAI-LBPRGKRZSA-N
MW218.30 g/mol
LogP3.21
Rot. Bonds4

About [(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate

[(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate (PubChem CID 174059188) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is [(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate.

Molecular Properties

Compound Name[(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate
PubChem CID174059188
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name[(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate
SMILESCC(=O)OC[C@@H](C)C=Cc1ccc(C)cc1
InChIInChI=1S/C14H18O2/c1-11-4-7-14(8-5-11)9-6-12(2)10-16-13(3)15/h4-9,12H,10H2,1-3H3/t12-/m0/s1
InChIKeyNHXVHKMKCJAJAI-LBPRGKRZSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate
CID 176649639
[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl] acetate
CID 91998811
2-methylpropyl acetate;toluene
CID 19602176
(E,2R)-4-(4-methylphenyl)but-3-en-2-amine
CID 96955830
(2R)-4-(4-methylphenyl)but-3-en-2-ol
CID 131852428
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl] pyridine-2-carboxylate
CID 101499826
methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate
CID 170568291
2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 55304934
[2-[1-acetyloxy-3-(4-methylphenyl)prop-2-enyl]phenyl] acetate
CID 123697769
(E)-1-(4-methylphenyl)pent-1-en-3-amine
CID 10583398

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate?
The IUPAC name of [(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate (CID 174059188) is [(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate.
What is the SMILES notation for [(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate?
The canonical SMILES for [(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate is CC(=O)OC[C@@H](C)C=Cc1ccc(C)cc1.
What is the InChIKey of [(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate?
The InChIKey is NHXVHKMKCJAJAI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18O2/c1-11-4-7-14(8-5-11)9-6-12(2)10-16-13(3)15/h4-9,12H,10H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate?
[(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate has a molecular weight of 218.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate is sourced from PubChem (CID 174059188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).