hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate

C24H29O4- — CID 20981452

IUPAChex-3-enyl 3-phenylpropanoate;3-phenylpropanoate
SMILESCCC=CCCOC(=O)CCc1ccccc1.O=C([O-])CCc1ccccc1
InChIInChI=1S/C15H20O2.C9H10O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14;10-9(11)7-6-8-4-2-1-3-5-8/h3-7,9-10H,2,8,11-13H2,1H3;1-5H,6-7H2,(H,10,11)/p-1
InChIKeyQNCRRDAYBSKGKX-UHFFFAOYSA-M
MW381.49 g/mol
LogP3.89
Rot. Bonds10

About hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate

hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate (PubChem CID 20981452) has the molecular formula C24H29O4- and a molecular weight of 381.49 g/mol. Its IUPAC name is hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate.

Molecular Properties

Compound Namehex-3-enyl 3-phenylpropanoate;3-phenylpropanoate
PubChem CID20981452
Molecular FormulaC24H29O4-
Molecular Weight381.49 g/mol
Exact Mass381.21
IUPAC Namehex-3-enyl 3-phenylpropanoate;3-phenylpropanoate
SMILESCCC=CCCOC(=O)CCc1ccccc1.O=C([O-])CCc1ccccc1
InChIInChI=1S/C15H20O2.C9H10O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14;10-9(11)7-6-8-4-2-1-3-5-8/h3-7,9-10H,2,8,11-13H2,1H3;1-5H,6-7H2,(H,10,11)/p-1
InChIKeyQNCRRDAYBSKGKX-UHFFFAOYSA-M
XLogP3.89
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-phenylacetate
CID 5367698
ethyl 3-phenylpropanoate;propanal
CID 90891703
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
2-chloroethyl 3-phenylpropanoate
CID 13096483
2-bromoethyl 3-phenylpropanoate
CID 101450584
nona-3,6-dienyl butanoate
CID 175586179
4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate
CID 91698114
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 151994242
butanoic acid;[(Z)-hex-3-enyl] butanoate
CID 87303713
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
2-nitroethyl 3-phenylpropanoate
CID 102215947

Frequently Asked Questions

What is the IUPAC name of hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate?
The IUPAC name of hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate (CID 20981452) is hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate.
What is the SMILES notation for hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate?
The canonical SMILES for hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate is CCC=CCCOC(=O)CCc1ccccc1.O=C([O-])CCc1ccccc1.
What is the InChIKey of hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate?
The InChIKey is QNCRRDAYBSKGKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O2.C9H10O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14;10-9(11)7-6-8-4-2-1-3-5-8/h3-7,9-10H,2,8,11-13H2,1H3;1-5H,6-7H2,(H,10,11)/p-1.
What are the key properties of hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate?
hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate has a molecular weight of 381.49 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl 3-phenylpropanoate;3-phenylpropanoate is sourced from PubChem (CID 20981452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).