methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate

C13H16O3 — CID 58407547

IUPACmethyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
SMILESC=CC[C@H](C)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H16O3/c1-4-5-10(2)16-12-8-6-11(7-9-12)13(14)15-3/h4,6-10H,1,5H2,2-3H3/t10-/m0/s1
InChIKeyNZGWOLDERBAQIW-JTQLQIEISA-N
MW220.27 g/mol
LogP2.82
Rot. Bonds5

About methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate

methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate (PubChem CID 58407547) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
PubChem CID58407547
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
SMILESC=CC[C@H](C)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H16O3/c1-4-5-10(2)16-12-8-6-11(7-9-12)13(14)15-3/h4,6-10H,1,5H2,2-3H3/t10-/m0/s1
InChIKeyNZGWOLDERBAQIW-JTQLQIEISA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[1-(4-methoxyphenyl)propan-2-yloxy]benzoate
CID 86053961
methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate
CID 115907298
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
CID 129383428
methyl 4-but-3-enoyloxybenzoate
CID 139889158
methyl 4-[4-(4-propan-2-yloxyphenoxy)phenyl]benzoate
CID 155173763
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
methyl 5-fluoro-2-pent-4-en-2-yloxybenzoate
CID 118307052
methyl 5-fluoro-2-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 118318794
methyl 4-[cyano(fluoro)methoxy]benzoate
CID 168787298
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate?
The IUPAC name of methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate (CID 58407547) is methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate?
The canonical SMILES for methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate is C=CC[C@H](C)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate?
The InChIKey is NZGWOLDERBAQIW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16O3/c1-4-5-10(2)16-12-8-6-11(7-9-12)13(14)15-3/h4,6-10H,1,5H2,2-3H3/t10-/m0/s1.
What are the key properties of methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate?
methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate has a molecular weight of 220.27 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate is sourced from PubChem (CID 58407547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).