2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol

C14H18O5 — CID 158390128

IUPAC2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol
SMILESCCCC=CO.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C5H10O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-3-4-5-6/h2-4H,1H3,(H,10,11)(H,12,13);4-6H,2-3H2,1H3
InChIKeyGWVWJBYBSMIVMV-UHFFFAOYSA-N
MW266.29 g/mol
LogP3.25
Rot. Bonds4

About 2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol

2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol (PubChem CID 158390128) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol
PubChem CID158390128
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol
SMILESCCCC=CO.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C5H10O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-3-4-5-6/h2-4H,1H3,(H,10,11)(H,12,13);4-6H,2-3H2,1H3
InChIKeyGWVWJBYBSMIVMV-UHFFFAOYSA-N
XLogP3.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
CID 174250135
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 174610230
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol (CID 158390128) is 2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol is CCCC=CO.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol?
The InChIKey is GWVWJBYBSMIVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C5H10O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-3-4-5-6/h2-4H,1H3,(H,10,11)(H,12,13);4-6H,2-3H2,1H3.
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol?
2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol has a molecular weight of 266.29 g/mol, XLogP of 3.25, 4 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;pent-1-en-1-ol is sourced from PubChem (CID 158390128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).