methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate

C27H34O4 — CID 175495515

IUPACmethyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate
SMILESCCCC(=C(C)C(=O)OC)c1ccccc1.CCCC(=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H18O2.C13H16O2/c1-4-8-13(11(2)14(15)16-3)12-9-6-5-7-10-12;1-3-7-12(13(14)15-2)10-11-8-5-4-6-9-11/h5-7,9-10H,4,8H2,1-3H3;4-6,8-10H,3,7H2,1-2H3
InChIKeyQJTLXFDNKJVHMQ-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.48
Rot. Bonds8

About methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate

methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate (PubChem CID 175495515) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate.

Molecular Properties

Compound Namemethyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate
PubChem CID175495515
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Namemethyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate
SMILESCCCC(=C(C)C(=O)OC)c1ccccc1.CCCC(=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H18O2.C13H16O2/c1-4-8-13(11(2)14(15)16-3)12-9-6-5-7-10-12;1-3-7-12(13(14)15-2)10-11-8-5-4-6-9-11/h5-7,9-10H,4,8H2,1-3H3;4-6,8-10H,3,7H2,1-2H3
InChIKeyQJTLXFDNKJVHMQ-UHFFFAOYSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
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methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate?
The IUPAC name of methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate (CID 175495515) is methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate.
What is the SMILES notation for methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate?
The canonical SMILES for methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate is CCCC(=C(C)C(=O)OC)c1ccccc1.CCCC(=Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate?
The InChIKey is QJTLXFDNKJVHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C13H16O2/c1-4-8-13(11(2)14(15)16-3)12-9-6-5-7-10-12;1-3-7-12(13(14)15-2)10-11-8-5-4-6-9-11/h5-7,9-10H,4,8H2,1-3H3;4-6,8-10H,3,7H2,1-2H3.
What are the key properties of methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate?
methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate has a molecular weight of 422.57 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate is sourced from PubChem (CID 175495515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).