methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate

C17H24O2 — CID 71109000

IUPACmethyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate
SMILESCCC/C(=C\[C@@H](c1ccccc1)C(C)C)C(=O)OC
InChIInChI=1S/C17H24O2/c1-5-9-15(17(18)19-4)12-16(13(2)3)14-10-7-6-8-11-14/h6-8,10-13,16H,5,9H2,1-4H3/b15-12+/t16-/m1/s1
InChIKeyQQHGROVZOOQULV-ASNKMWSDSA-N
MW260.38 g/mol
LogP4.33
Rot. Bonds6

About methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate

methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate (PubChem CID 71109000) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate
PubChem CID71109000
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Namemethyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate
SMILESCCC/C(=C\[C@@H](c1ccccc1)C(C)C)C(=O)OC
InChIInChI=1S/C17H24O2/c1-5-9-15(17(18)19-4)12-16(13(2)3)14-10-7-6-8-11-14/h6-8,10-13,16H,5,9H2,1-4H3/b15-12+/t16-/m1/s1
InChIKeyQQHGROVZOOQULV-ASNKMWSDSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-oxo-5,5-diphenylpentanoate
CID 18371006
methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate
CID 91003303
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate
CID 175495515
ethyl (E)-5-acetyl-2-ethyl-6-oxo-4-phenylhept-2-enoate
CID 57412901
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate
CID 54488923
1-phenylpropyl butaneperoxoate
CID 174751754
benzhydryl hexacosanoate
CID 23119643
methyl 2-methylidene-3-phenyldecanoate
CID 54497429
dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate
CID 102597585
N-[(1R)-1-phenylethoxy]decanamide
CID 174849050

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate?
The IUPAC name of methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate (CID 71109000) is methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate.
What is the SMILES notation for methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate?
The canonical SMILES for methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate is CCC/C(=C\[C@@H](c1ccccc1)C(C)C)C(=O)OC.
What is the InChIKey of methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate?
The InChIKey is QQHGROVZOOQULV-ASNKMWSDSA-N. The full InChI is InChI=1S/C17H24O2/c1-5-9-15(17(18)19-4)12-16(13(2)3)14-10-7-6-8-11-14/h6-8,10-13,16H,5,9H2,1-4H3/b15-12+/t16-/m1/s1.
What are the key properties of methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate?
methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate has a molecular weight of 260.38 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate is sourced from PubChem (CID 71109000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).