4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene

C14H18O4 — CID 158765893

IUPAC4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
SMILESC=CCCC.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H8O4.C5H10/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-3-5-4-2/h2-4H,1H3,(H,10,11)(H,12,13);3H,1,4-5H2,2H3
InChIKeyIPGGNKCETVAXAF-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.36
Rot. Bonds4

About 4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene

4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene (PubChem CID 158765893) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
PubChem CID158765893
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
SMILESC=CCCC.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H8O4.C5H10/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-3-5-4-2/h2-4H,1H3,(H,10,11)(H,12,13);3H,1,4-5H2,2H3
InChIKeyIPGGNKCETVAXAF-UHFFFAOYSA-N
XLogP3.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol
CID 174463462
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
CID 174719896
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol
CID 162245848
4-methyl-3-(2-propylsulfanylacetyl)benzoic acid
CID 82052231
4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde
CID 161450660

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene (CID 158765893) is 4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene is C=CCCC.Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene?
The InChIKey is IPGGNKCETVAXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C5H10/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-3-5-4-2/h2-4H,1H3,(H,10,11)(H,12,13);3H,1,4-5H2,2H3.
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene?
4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene has a molecular weight of 250.29 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene is sourced from PubChem (CID 158765893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).