4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol

C21H34O5 — CID 174463462

IUPAC4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol
SMILESCCCCCCCC(CO)CCC.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H26O.C9H8O4/c1-3-5-6-7-8-10-12(11-13)9-4-2;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h12-13H,3-11H2,1-2H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeySMRQYSXMSJIKQY-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.15
Rot. Bonds11

About 4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol

4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol (PubChem CID 174463462) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol
PubChem CID174463462
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol
SMILESCCCCCCCC(CO)CCC.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H26O.C9H8O4/c1-3-5-6-7-8-10-12(11-13)9-4-2;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h12-13H,3-11H2,1-2H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeySMRQYSXMSJIKQY-UHFFFAOYSA-N
XLogP5.15
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.15
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

4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
phthalic acid;2-propylheptan-1-ol
CID 158502005
4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 86184000
(2S)-2-propyldecan-1-ol
CID 10176571
2-propylheptadecan-1-ol
CID 137441509
2-propyldodecan-1-ol
CID 14438908
furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol
CID 175572575
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
CID 158765893
4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid
CID 139851914
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol (CID 174463462) is 4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol is CCCCCCCC(CO)CCC.Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol?
The InChIKey is SMRQYSXMSJIKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.C9H8O4/c1-3-5-6-7-8-10-12(11-13)9-4-2;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h12-13H,3-11H2,1-2H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol?
4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol has a molecular weight of 366.50 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol is sourced from PubChem (CID 174463462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).