[[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate

C19H26O4 — CID 130218386

IUPAC[[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate
SMILESC/C=C/CCC(=O)OC(OC(=O)C(C)CCC)c1ccccc1
InChIInChI=1S/C19H26O4/c1-4-6-8-14-17(20)22-19(16-12-9-7-10-13-16)23-18(21)15(3)11-5-2/h4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1-3H3/b6-4+
InChIKeyWQIBSAGVGWKKER-GQCTYLIASA-N
MW318.41 g/mol
LogP4.56
Rot. Bonds9

About [[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate

[[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate (PubChem CID 130218386) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate.

Molecular Properties

Compound Name[[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate
PubChem CID130218386
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate
SMILESC/C=C/CCC(=O)OC(OC(=O)C(C)CCC)c1ccccc1
InChIInChI=1S/C19H26O4/c1-4-6-8-14-17(20)22-19(16-12-9-7-10-13-16)23-18(21)15(3)11-5-2/h4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1-3H3/b6-4+
InChIKeyWQIBSAGVGWKKER-GQCTYLIASA-N
XLogP4.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[phenyl(propanoyloxy)methyl] 2-methylpropanoate
CID 58579244
ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
ethyl (Z)-2-methylhept-5-enoate
CID 88926981
1-phenylethyl 2-methyloctanoate
CID 121241177
methane;1-phenylethyl butanoate
CID 175131064
[(E)-hept-5-en-2-yl]benzene
CID 22172140
methyl 2-phenylhex-4-enoate
CID 141185877
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
CID 91703850
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
sulfanyl 2-phenylpentanoate
CID 174681002
propan-2-yl 4-phenylhexanoate
CID 144552078

Frequently Asked Questions

What is the IUPAC name of [[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate?
The IUPAC name of [[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate (CID 130218386) is [[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate.
What is the SMILES notation for [[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate?
The canonical SMILES for [[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate is C/C=C/CCC(=O)OC(OC(=O)C(C)CCC)c1ccccc1.
What is the InChIKey of [[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate?
The InChIKey is WQIBSAGVGWKKER-GQCTYLIASA-N. The full InChI is InChI=1S/C19H26O4/c1-4-6-8-14-17(20)22-19(16-12-9-7-10-13-16)23-18(21)15(3)11-5-2/h4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1-3H3/b6-4+.
What are the key properties of [[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate?
[[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate has a molecular weight of 318.41 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate is sourced from PubChem (CID 130218386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).