(2E)-2-benzylideneheptanoic acid

C14H18O2 — CID 14318164

IUPAC(2E)-2-benzylideneheptanoic acid
SMILESCCCCC/C(=C\c1ccccc1)C(=O)O
InChIInChI=1S/C14H18O2/c1-2-3-5-10-13(14(15)16)11-12-8-6-4-7-9-12/h4,6-9,11H,2-3,5,10H2,1H3,(H,15,16)/b13-11+
InChIKeyDQEWREMUBNHXKH-ACCUITESSA-N
MW218.30 g/mol
LogP3.73
Rot. Bonds6

About (2E)-2-benzylideneheptanoic acid

(2E)-2-benzylideneheptanoic acid (PubChem CID 14318164) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2E)-2-benzylideneheptanoic acid.

Molecular Properties

Compound Name(2E)-2-benzylideneheptanoic acid
PubChem CID14318164
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2E)-2-benzylideneheptanoic acid
SMILESCCCCC/C(=C\c1ccccc1)C(=O)O
InChIInChI=1S/C14H18O2/c1-2-3-5-10-13(14(15)16)11-12-8-6-4-7-9-12/h4,6-9,11H,2-3,5,10H2,1H3,(H,15,16)/b13-11+
InChIKeyDQEWREMUBNHXKH-ACCUITESSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-benzylidenehexanoic acid
CID 5354388
2-benzylideneicosanamide
CID 167436455
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
ethyl 2-benzylidenedecanoate
CID 70212022
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
(2Z)-2-benzylidenehexanoate
CID 21157937
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
2-benzylidene-1-(4-methylphenyl)heptan-1-one
CID 156784822
tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
CID 173000326
bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
CID 87961389
propane;[(E)-2-prop-1-en-2-ylhept-1-enyl]benzene
CID 143966502

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylideneheptanoic acid?
The IUPAC name of (2E)-2-benzylideneheptanoic acid (CID 14318164) is (2E)-2-benzylideneheptanoic acid.
What is the SMILES notation for (2E)-2-benzylideneheptanoic acid?
The canonical SMILES for (2E)-2-benzylideneheptanoic acid is CCCCC/C(=C\c1ccccc1)C(=O)O.
What is the InChIKey of (2E)-2-benzylideneheptanoic acid?
The InChIKey is DQEWREMUBNHXKH-ACCUITESSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-5-10-13(14(15)16)11-12-8-6-4-7-9-12/h4,6-9,11H,2-3,5,10H2,1H3,(H,15,16)/b13-11+.
What are the key properties of (2E)-2-benzylideneheptanoic acid?
(2E)-2-benzylideneheptanoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylideneheptanoic acid is sourced from PubChem (CID 14318164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).