[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate

C22H34O3 — CID 92533035

IUPAC[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
SMILESCCCC[C@H](CC)COC(=O)/C=C\c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C22H34O3/c1-5-7-8-19(6-2)17-25-22(23)14-11-20-9-12-21(13-10-20)24-16-15-18(3)4/h9-14,18-19H,5-8,15-17H2,1-4H3/b14-11-/t19-/m0/s1
InChIKeyIFOXCRJNHMWYCU-RNUYOQPASA-N
MW346.51 g/mol
LogP5.88
Rot. Bonds12

About [(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate

[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate (PubChem CID 92533035) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
PubChem CID92533035
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
SMILESCCCC[C@H](CC)COC(=O)/C=C\c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C22H34O3/c1-5-7-8-19(6-2)17-25-22(23)14-11-20-9-12-21(13-10-20)24-16-15-18(3)4/h9-14,18-19H,5-8,15-17H2,1-4H3/b14-11-/t19-/m0/s1
InChIKeyIFOXCRJNHMWYCU-RNUYOQPASA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
CID 143965762
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331752
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate
CID 134497677
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
[2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
CID 67981142
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate (CID 92533035) is [(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate is CCCC[C@H](CC)COC(=O)/C=C\c1ccc(OCCC(C)C)cc1.
What is the InChIKey of [(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate?
The InChIKey is IFOXCRJNHMWYCU-RNUYOQPASA-N. The full InChI is InChI=1S/C22H34O3/c1-5-7-8-19(6-2)17-25-22(23)14-11-20-9-12-21(13-10-20)24-16-15-18(3)4/h9-14,18-19H,5-8,15-17H2,1-4H3/b14-11-/t19-/m0/s1.
What are the key properties of [(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate?
[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate has a molecular weight of 346.51 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 92533035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).