[2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid

C32H46O5 — CID 159550391

IUPAC[2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid
SMILESCCCCC(CC)Cc1cccc(C(=O)c2ccccc2)c1CC(CC)CCCC.O=C(O)CC(=O)O
InChIInChI=1S/C29H42O.C3H4O4/c1-5-9-15-23(7-3)21-26-19-14-20-27(29(30)25-17-12-11-13-18-25)28(26)22-24(8-4)16-10-6-2;4-2(5)1-3(6)7/h11-14,17-20,23-24H,5-10,15-16,21-22H2,1-4H3;1H2,(H,4,5)(H,6,7)
InChIKeyMFHWSWIOUABHAM-UHFFFAOYSA-N
MW510.72 g/mol
LogP7.98
Rot. Bonds16

About [2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid

[2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid (PubChem CID 159550391) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is [2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid.

Molecular Properties

Compound Name[2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid
PubChem CID159550391
Molecular FormulaC32H46O5
Molecular Weight510.72 g/mol
Exact Mass510.33
IUPAC Name[2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid
SMILESCCCCC(CC)Cc1cccc(C(=O)c2ccccc2)c1CC(CC)CCCC.O=C(O)CC(=O)O
InChIInChI=1S/C29H42O.C3H4O4/c1-5-9-15-23(7-3)21-26-19-14-20-27(29(30)25-17-12-11-13-18-25)28(26)22-24(8-4)16-10-6-2;4-2(5)1-3(6)7/h11-14,17-20,23-24H,5-10,15-16,21-22H2,1-4H3;1H2,(H,4,5)(H,6,7)
InChIKeyMFHWSWIOUABHAM-UHFFFAOYSA-N
XLogP7.98
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diphenylmethanone;[2-(2-ethylhexyl)-4-phenylphenyl]-phenylmethanone
CID 174464692
diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate
CID 22463036
1,2-bis(2-ethylhexyl)-3-nonylbenzene
CID 91541157
(2,3-dipropylphenyl)-phenylmethanone
CID 23045952
[2-(2-hydroxydodecyl)phenyl]-phenylmethanone
CID 54510367
ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate
CID 57085110
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
CID 174999561
(2,3-diethylphenyl)-phenylmethanone;phosphenous acid
CID 174596350
phenyl-(2-tridecylphenyl)methanone
CID 159151783
4-ethyl-1-phenyloctan-1-one
CID 63399594
3-(3-ethylheptyl)-2-hydroxybenzoic acid
CID 70566395

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid?
The IUPAC name of [2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid (CID 159550391) is [2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid.
What is the SMILES notation for [2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid?
The canonical SMILES for [2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid is CCCCC(CC)Cc1cccc(C(=O)c2ccccc2)c1CC(CC)CCCC.O=C(O)CC(=O)O.
What is the InChIKey of [2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid?
The InChIKey is MFHWSWIOUABHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O.C3H4O4/c1-5-9-15-23(7-3)21-26-19-14-20-27(29(30)25-17-12-11-13-18-25)28(26)22-24(8-4)16-10-6-2;4-2(5)1-3(6)7/h11-14,17-20,23-24H,5-10,15-16,21-22H2,1-4H3;1H2,(H,4,5)(H,6,7).
What are the key properties of [2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid?
[2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid has a molecular weight of 510.72 g/mol, XLogP of 7.98, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid is sourced from PubChem (CID 159550391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).