2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol

C18H28O5 — CID 174248307

IUPAC2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
SMILESCCCCCCCCCO.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C9H20O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-3-4-5-6-7-8-9-10/h2-4H,1H3,(H,10,11)(H,12,13);10H,2-9H2,1H3
InChIKeyLKBOVAOLWHSLON-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.12
Rot. Bonds9

About 2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol

2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol (PubChem CID 174248307) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
PubChem CID174248307
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
SMILESCCCCCCCCCO.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C9H20O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-3-4-5-6-7-8-9-10/h2-4H,1H3,(H,10,11)(H,12,13);10H,2-9H2,1H3
InChIKeyLKBOVAOLWHSLON-UHFFFAOYSA-N
XLogP4.12
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
CID 174250135
decane;phthalic acid
CID 158763790
hexan-1-ol;3-phenylphthalic acid
CID 175451457
benzoic acid;tridecan-1-ol
CID 67710151
benzoic acid;hexan-1-ol
CID 163447913
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
benzoic acid;hexan-1-ol
CID 175334621
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
3-hexoxy-2-methylbenzoic acid
CID 82826739
decan-1-ol;2-methylbenzene-1,3-dicarboxylic acid;6-methylhept-5-en-2-one;methyl tetradecanoate
CID 174649464

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol (CID 174248307) is 2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol is CCCCCCCCCO.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol?
The InChIKey is LKBOVAOLWHSLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C9H20O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-3-4-5-6-7-8-9-10/h2-4H,1H3,(H,10,11)(H,12,13);10H,2-9H2,1H3.
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol?
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol has a molecular weight of 324.42 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol is sourced from PubChem (CID 174248307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).