ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)

C26H30O6 — CID 173388438

IUPACethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)
SMILESCC(=CC=Cc1ccccc1)C(=O)O.CC(=CC=Cc1ccccc1)C(=O)O.OCCO
InChIInChI=1S/2C12H12O2.C2H6O2/c2*1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;3-1-2-4/h2*2-9H,1H3,(H,13,14);3-4H,1-2H2
InChIKeyIKFKXGKVCUGHNR-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.43
Rot. Bonds7

About ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)

ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid) (PubChem CID 173388438) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid).

Molecular Properties

Compound Nameethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)
PubChem CID173388438
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Nameethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)
SMILESCC(=CC=Cc1ccccc1)C(=O)O.CC(=CC=Cc1ccccc1)C(=O)O.OCCO
InChIInChI=1S/2C12H12O2.C2H6O2/c2*1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;3-1-2-4/h2*2-9H,1H3,(H,13,14);3-4H,1-2H2
InChIKeyIKFKXGKVCUGHNR-UHFFFAOYSA-N
XLogP4.43
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-10-phenyldeca-3,5,7,9-tetraen-2-one
CID 71404219
2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid
CID 87897084
ethane-1,2-diol;(Z)-3-phenylprop-2-enal
CID 155351611
4-methylpenta-1,3-dienylbenzene
CID 3614395
ethane-1,2-diol;bis(2-methylbut-2-enoic acid);styrene
CID 67895775
N-[3-(dimethylamino)propyl]-2-methyl-5-phenylpenta-2,4-dienamide
CID 88603250
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-5-phenylpenta-2,4-dienoate
CID 174480451
5-phenyl-2-sulfanylpenta-2,4-dienoic acid
CID 965917
acetic acid;stilbene
CID 172803728
S-(2-acetamidoethyl) 2-methyl-5-phenylpenta-2,4-dienethioate
CID 123315524
(2Z,4E)-2,5-diphenylpenta-2,4-dienoic acid
CID 6108389
(5-chloro-4-methylpenta-1,3-dienyl)benzene
CID 79323612

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)?
The IUPAC name of ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid) (CID 173388438) is ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid).
What is the SMILES notation for ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)?
The canonical SMILES for ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid) is CC(=CC=Cc1ccccc1)C(=O)O.CC(=CC=Cc1ccccc1)C(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)?
The InChIKey is IKFKXGKVCUGHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12O2.C2H6O2/c2*1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;3-1-2-4/h2*2-9H,1H3,(H,13,14);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)?
ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid) has a molecular weight of 438.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid) is sourced from PubChem (CID 173388438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).