(2Z)-2-benzylidenehexanoate

C13H15O2- — CID 21157937

IUPAC(2Z)-2-benzylidenehexanoate
SMILESCCCC/C(=C/c1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H16O2/c1-2-3-9-12(13(14)15)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,14,15)/p-1/b12-10-
InChIKeyRQQOKGOWIHSMCK-BENRWUELSA-M
MW203.26 g/mol
LogP2.01
Rot. Bonds5

About (2Z)-2-benzylidenehexanoate

(2Z)-2-benzylidenehexanoate (PubChem CID 21157937) has the molecular formula C13H15O2- and a molecular weight of 203.26 g/mol. Its IUPAC name is (2Z)-2-benzylidenehexanoate.

Molecular Properties

Compound Name(2Z)-2-benzylidenehexanoate
PubChem CID21157937
Molecular FormulaC13H15O2-
Molecular Weight203.26 g/mol
Exact Mass203.11
IUPAC Name(2Z)-2-benzylidenehexanoate
SMILESCCCC/C(=C/c1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H16O2/c1-2-3-9-12(13(14)15)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,14,15)/p-1/b12-10-
InChIKeyRQQOKGOWIHSMCK-BENRWUELSA-M
XLogP2.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 52.01
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

(2E)-2-benzylidenehexanoic acid
CID 5354388
(2E)-2-benzylideneheptanoic acid
CID 14318164
(Z)-2-nitro-1-phenylhept-1-en-3-one
CID 88769843
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
2-benzylideneicosanamide
CID 167436455
(6Z)-6-benzylidene-7-hydroxydecan-5-one
CID 11219174
3-benzylideneoctanoate
CID 20981574
2-methyl-1-phenyloct-1-en-4-one
CID 71411118
ethyl 2-benzylidenedecanoate
CID 70212022
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
[(E)-1-phenylhex-1-en-2-yl]benzene
CID 11791205
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidenehexanoate?
The IUPAC name of (2Z)-2-benzylidenehexanoate (CID 21157937) is (2Z)-2-benzylidenehexanoate.
What is the SMILES notation for (2Z)-2-benzylidenehexanoate?
The canonical SMILES for (2Z)-2-benzylidenehexanoate is CCCC/C(=C/c1ccccc1)C(=O)[O-].
What is the InChIKey of (2Z)-2-benzylidenehexanoate?
The InChIKey is RQQOKGOWIHSMCK-BENRWUELSA-M. The full InChI is InChI=1S/C13H16O2/c1-2-3-9-12(13(14)15)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,14,15)/p-1/b12-10-.
What are the key properties of (2Z)-2-benzylidenehexanoate?
(2Z)-2-benzylidenehexanoate has a molecular weight of 203.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidenehexanoate is sourced from PubChem (CID 21157937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).