2,5-dimethyl-4-phenylhexa-2,5-dienoic acid

C14H16O2 — CID 67162533

IUPAC2,5-dimethyl-4-phenylhexa-2,5-dienoic acid
SMILESC=C(C)C(C=C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C14H16O2/c1-10(2)13(9-11(3)14(15)16)12-7-5-4-6-8-12/h4-9,13H,1H2,2-3H3,(H,15,16)
InChIKeyOXBRGFJEDRCVCN-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.38
Rot. Bonds4

About 2,5-dimethyl-4-phenylhexa-2,5-dienoic acid

2,5-dimethyl-4-phenylhexa-2,5-dienoic acid (PubChem CID 67162533) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2,5-dimethyl-4-phenylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-phenylhexa-2,5-dienoic acid
PubChem CID67162533
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2,5-dimethyl-4-phenylhexa-2,5-dienoic acid
SMILESC=C(C)C(C=C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C14H16O2/c1-10(2)13(9-11(3)14(15)16)12-7-5-4-6-8-12/h4-9,13H,1H2,2-3H3,(H,15,16)
InChIKeyOXBRGFJEDRCVCN-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-phenylpent-3-enoic acid
CID 10559580
5-methyl-3-phenylhex-4-en-2-one
CID 10559533
2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate
CID 161398992
2-methylidene-3-phenylpent-4-enoic acid
CID 10352456
2,4-dimethyl-5-phenylpent-2-enoic acid
CID 76793021
2,4-dimethyl-6-phenylhexa-2,5-dienoic acid
CID 69226744
(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
CID 101139804
2-methylprop-2-enoic acid;phenol;hydrofluoride
CID 174940878
1-hydroxy-3-methyl-1-phenylbut-3-en-2-one
CID 15667859
(E)-2-methyl-4-(3-methylphenyl)-4-(4-methylphenyl)but-2-enoic acid
CID 122698640
2-methyl-4-(1-phenylethoxy)but-2-enoic acid
CID 77074877
4-(chloromethyl)-2-phenylhex-3-enoic acid
CID 78103592

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-phenylhexa-2,5-dienoic acid?
The IUPAC name of 2,5-dimethyl-4-phenylhexa-2,5-dienoic acid (CID 67162533) is 2,5-dimethyl-4-phenylhexa-2,5-dienoic acid.
What is the SMILES notation for 2,5-dimethyl-4-phenylhexa-2,5-dienoic acid?
The canonical SMILES for 2,5-dimethyl-4-phenylhexa-2,5-dienoic acid is C=C(C)C(C=C(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2,5-dimethyl-4-phenylhexa-2,5-dienoic acid?
The InChIKey is OXBRGFJEDRCVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-10(2)13(9-11(3)14(15)16)12-7-5-4-6-8-12/h4-9,13H,1H2,2-3H3,(H,15,16).
What are the key properties of 2,5-dimethyl-4-phenylhexa-2,5-dienoic acid?
2,5-dimethyl-4-phenylhexa-2,5-dienoic acid has a molecular weight of 216.28 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-phenylhexa-2,5-dienoic acid is sourced from PubChem (CID 67162533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).