2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate

C20H30O3 — CID 130331752

IUPAC2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)C=Cc1cccc(OCCC)c1
InChIInChI=1S/C20H30O3/c1-4-7-9-17(6-3)16-23-20(21)13-12-18-10-8-11-19(15-18)22-14-5-2/h8,10-13,15,17H,4-7,9,14,16H2,1-3H3
InChIKeyOZOVBWMIGFKYCO-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.25
Rot. Bonds11

About 2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate

2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate (PubChem CID 130331752) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
PubChem CID130331752
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)C=Cc1cccc(OCCC)c1
InChIInChI=1S/C20H30O3/c1-4-7-9-17(6-3)16-23-20(21)13-12-18-10-8-11-19(15-18)22-14-5-2/h8,10-13,15,17H,4-7,9,14,16H2,1-3H3
InChIKeyOZOVBWMIGFKYCO-UHFFFAOYSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.25
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

propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 92533035
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331837
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate?
The IUPAC name of 2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate (CID 130331752) is 2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate is CCCCC(CC)COC(=O)C=Cc1cccc(OCCC)c1.
What is the InChIKey of 2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate?
The InChIKey is OZOVBWMIGFKYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-4-7-9-17(6-3)16-23-20(21)13-12-18-10-8-11-19(15-18)22-14-5-2/h8,10-13,15,17H,4-7,9,14,16H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate?
2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate has a molecular weight of 318.46 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 130331752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).