5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol

C21H26O5 — CID 174750919

IUPAC5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol
SMILESCCCC(O)CCc1ccccc1.Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H18O.C9H8O4/c1-2-6-12(13)10-9-11-7-4-3-5-8-11;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h3-5,7-8,12-13H,2,6,9-10H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyHUAIMMYROLLBMT-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.17
Rot. Bonds7

About 5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol

5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol (PubChem CID 174750919) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol.

Molecular Properties

Compound Name5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol
PubChem CID174750919
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol
SMILESCCCC(O)CCc1ccccc1.Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H18O.C9H8O4/c1-2-6-12(13)10-9-11-7-4-3-5-8-11;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h3-5,7-8,12-13H,2,6,9-10H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyHUAIMMYROLLBMT-UHFFFAOYSA-N
XLogP4.17
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenylheptan-3-ol
CID 10420110
3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid
CID 68605911
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
3-(3-hydroxypentyl)benzoic acid
CID 174536442
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
(2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one
CID 11221099
1-[3-(trifluoromethyl)phenyl]hexan-3-ol
CID 55134975
3-ethyl-5-(2-phenylethyl)benzoic acid
CID 142197554
1-(3-chloro-4-methylphenyl)hexan-3-ol
CID 107561010
benzoic acid;decan-5-ol
CID 71345643
oxo-(4-phenylbutan-2-yl)-(2,4,6-trimethylbenzoyl)phosphanium
CID 174439247
2-methyl-4-phenylbutanoic acid
CID 66896591

Frequently Asked Questions

What is the IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol?
The IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol (CID 174750919) is 5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol.
What is the SMILES notation for 5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol?
The canonical SMILES for 5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol is CCCC(O)CCc1ccccc1.Cc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol?
The InChIKey is HUAIMMYROLLBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.C9H8O4/c1-2-6-12(13)10-9-11-7-4-3-5-8-11;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h3-5,7-8,12-13H,2,6,9-10H2,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol?
5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol has a molecular weight of 358.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzene-1,3-dicarboxylic acid;1-phenylhexan-3-ol is sourced from PubChem (CID 174750919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).