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

C14H20O3 — CID 124500474

IUPACmethyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate
SMILESCCCO[C@@H](C)c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C14H20O3/c1-4-9-17-11(2)13-7-5-12(6-8-13)10-14(15)16-3/h5-8,11H,4,9-10H2,1-3H3/t11-/m0/s1
InChIKeyBIQPWVJYIJDBGO-NSHDSACASA-N
MW236.31 g/mol
LogP2.89
Rot. Bonds6

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

methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate (PubChem CID 124500474) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate
PubChem CID124500474
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate
SMILESCCCO[C@@H](C)c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C14H20O3/c1-4-9-17-11(2)13-7-5-12(6-8-13)10-14(15)16-3/h5-8,11H,4,9-10H2,1-3H3/t11-/m0/s1
InChIKeyBIQPWVJYIJDBGO-NSHDSACASA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-propoxyethyl)benzoic acid
CID 14473433
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
methyl 2-(4-butylphenyl)acetate
CID 10442975
4-[4-(1-propoxyethyl)phenyl]phenol
CID 14533191
methyl 2-[4-[(propan-2-ylamino)methyl]phenyl]acetate
CID 143449158
methyl 2-[4-[chloro(phenyl)methyl]phenyl]acetate
CID 10826221
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
(2S)-2-amino-2-[4-[(1S)-1-propoxyethyl]phenyl]ethanol
CID 124500482
(2S)-2-amino-2-[4-[(1R)-1-propoxyethyl]phenyl]ethanol
CID 124500483
1-phenyl-4-(1-propoxyethyl)benzene
CID 56976373
2-[4-(1-methoxyethyl)phenyl]acetic acid
CID 84618183
methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate (CID 124500474) is methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate is CCCO[C@@H](C)c1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate?
The InChIKey is BIQPWVJYIJDBGO-NSHDSACASA-N. The full InChI is InChI=1S/C14H20O3/c1-4-9-17-11(2)13-7-5-12(6-8-13)10-14(15)16-3/h5-8,11H,4,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate?
methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate has a molecular weight of 236.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate is sourced from PubChem (CID 124500474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).