2-(1-phenylpent-1-en-3-ylidene)octanoic acid

C19H26O2 — CID 87704389

IUPAC2-(1-phenylpent-1-en-3-ylidene)octanoic acid
SMILESCCCCCCC(C(=O)O)=C(C=Cc1ccccc1)CC
InChIInChI=1S/C19H26O2/c1-3-5-6-10-13-18(19(20)21)17(4-2)15-14-16-11-8-7-9-12-16/h7-9,11-12,14-15H,3-6,10,13H2,1-2H3,(H,20,21)
InChIKeyCSWDUUAZPIKGCK-UHFFFAOYSA-N
MW286.42 g/mol
LogP5.46
Rot. Bonds9

About 2-(1-phenylpent-1-en-3-ylidene)octanoic acid

2-(1-phenylpent-1-en-3-ylidene)octanoic acid (PubChem CID 87704389) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-(1-phenylpent-1-en-3-ylidene)octanoic acid.

Molecular Properties

Compound Name2-(1-phenylpent-1-en-3-ylidene)octanoic acid
PubChem CID87704389
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name2-(1-phenylpent-1-en-3-ylidene)octanoic acid
SMILESCCCCCCC(C(=O)O)=C(C=Cc1ccccc1)CC
InChIInChI=1S/C19H26O2/c1-3-5-6-10-13-18(19(20)21)17(4-2)15-14-16-11-8-7-9-12-16/h7-9,11-12,14-15H,3-6,10,13H2,1-2H3,(H,20,21)
InChIKeyCSWDUUAZPIKGCK-UHFFFAOYSA-N
XLogP5.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.46
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
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
(1E,3E)-1-phenylundeca-1,3-dien-5-one
CID 5373541
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-benzhydrylidenedecanoic acid
CID 174668181
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
(2Z)-2-(1-phenoxypropylidene)undecanoic acid
CID 66669493
[(Z)-2-phenylethenyl] hexadecanoate
CID 177448734
2-butan-2-ylideneoctanoic acid
CID 173391437

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpent-1-en-3-ylidene)octanoic acid?
The IUPAC name of 2-(1-phenylpent-1-en-3-ylidene)octanoic acid (CID 87704389) is 2-(1-phenylpent-1-en-3-ylidene)octanoic acid.
What is the SMILES notation for 2-(1-phenylpent-1-en-3-ylidene)octanoic acid?
The canonical SMILES for 2-(1-phenylpent-1-en-3-ylidene)octanoic acid is CCCCCCC(C(=O)O)=C(C=Cc1ccccc1)CC.
What is the InChIKey of 2-(1-phenylpent-1-en-3-ylidene)octanoic acid?
The InChIKey is CSWDUUAZPIKGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-3-5-6-10-13-18(19(20)21)17(4-2)15-14-16-11-8-7-9-12-16/h7-9,11-12,14-15H,3-6,10,13H2,1-2H3,(H,20,21).
What are the key properties of 2-(1-phenylpent-1-en-3-ylidene)octanoic acid?
2-(1-phenylpent-1-en-3-ylidene)octanoic acid has a molecular weight of 286.42 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpent-1-en-3-ylidene)octanoic acid is sourced from PubChem (CID 87704389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).