[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate

C14H18O4 — CID 10060659

IUPAC[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc([C@H](C)COC(C)=O)cc1
InChIInChI=1S/C14H18O4/c1-10(8-17-11(2)15)14-6-4-13(5-7-14)9-18-12(3)16/h4-7,10H,8-9H2,1-3H3/t10-/m1/s1
InChIKeyRLMCTOFIZBIWLO-SNVBAGLBSA-N
MW250.29 g/mol
LogP2.42
Rot. Bonds5

About [4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate

[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate (PubChem CID 10060659) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate
PubChem CID10060659
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc([C@H](C)COC(C)=O)cc1
InChIInChI=1S/C14H18O4/c1-10(8-17-11(2)15)14-6-4-13(5-7-14)9-18-12(3)16/h4-7,10H,8-9H2,1-3H3/t10-/m1/s1
InChIKeyRLMCTOFIZBIWLO-SNVBAGLBSA-N
XLogP2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate?
The IUPAC name of [4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate (CID 10060659) is [4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate.
What is the SMILES notation for [4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate?
The canonical SMILES for [4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate is CC(=O)OCc1ccc([C@H](C)COC(C)=O)cc1.
What is the InChIKey of [4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate?
The InChIKey is RLMCTOFIZBIWLO-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(8-17-11(2)15)14-6-4-13(5-7-14)9-18-12(3)16/h4-7,10H,8-9H2,1-3H3/t10-/m1/s1.
What are the key properties of [4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate?
[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate has a molecular weight of 250.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate is sourced from PubChem (CID 10060659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).