hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate

C18H24O3 — CID 167438006

IUPAChex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate
SMILESCCC=CCCOC(=O)C(C)OC=C(C)c1ccccc1
InChIInChI=1S/C18H24O3/c1-4-5-6-10-13-20-18(19)16(3)21-14-15(2)17-11-8-7-9-12-17/h5-9,11-12,14,16H,4,10,13H2,1-3H3
InChIKeyMBXLRORIAROJRU-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.35
Rot. Bonds8

About hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate

hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate (PubChem CID 167438006) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate.

Molecular Properties

Compound Namehex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate
PubChem CID167438006
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Namehex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate
SMILESCCC=CCCOC(=O)C(C)OC=C(C)c1ccccc1
InChIInChI=1S/C18H24O3/c1-4-5-6-10-13-20-18(19)16(3)21-14-15(2)17-11-8-7-9-12-17/h5-9,11-12,14,16H,4,10,13H2,1-3H3
InChIKeyMBXLRORIAROJRU-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-hex-3-enyl] 2-(2-phenylethenoxy)propanoate
CID 167437987
1-[(Z)-hex-3-enoxy]prop-1-en-2-ylbenzene
CID 155674731
[(Z)-hex-3-enyl] 2-methyl-4-phenylpent-4-enoate
CID 168866624
2-phenylethyl 2-[2-(4-methoxyphenyl)prop-1-enoxy]propanoate
CID 167437972
tert-butylbenzene;[(E)-hex-3-enyl] methyl carbonate
CID 174922445
bis[(Z)-hex-3-enyl] benzene-1,3-dicarboxylate
CID 91698045
[(Z)-hex-3-enyl] 2-phenylacetate
CID 5367698
1-[(E)-1-[(Z)-hex-3-enoxy]prop-1-en-2-yl]-4-methylbenzene
CID 146278023
methyl 2-[2-(4-methylphenyl)prop-1-enoxy]propanoate
CID 167437986
[(E)-hex-3-enyl] 2-chloropropanoate
CID 5463678
[(E)-4-phenylpent-3-enyl] hydrogen carbonate
CID 70193695
hex-3-enyl 2-(2-methoxy-2-phenylethenoxy)benzoate
CID 156500319

Frequently Asked Questions

What is the IUPAC name of hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate?
The IUPAC name of hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate (CID 167438006) is hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate.
What is the SMILES notation for hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate?
The canonical SMILES for hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate is CCC=CCCOC(=O)C(C)OC=C(C)c1ccccc1.
What is the InChIKey of hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate?
The InChIKey is MBXLRORIAROJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-4-5-6-10-13-20-18(19)16(3)21-14-15(2)17-11-8-7-9-12-17/h5-9,11-12,14,16H,4,10,13H2,1-3H3.
What are the key properties of hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate?
hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate has a molecular weight of 288.39 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl 2-(2-phenylprop-1-enoxy)propanoate is sourced from PubChem (CID 167438006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).