2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol

C22H30N2O5 — CID 174530825

IUPAC2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol
SMILESCCC(C)CCCCC(O)c1cncnc1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H22N2O.C9H8O4/c1-3-11(2)6-4-5-7-13(16)12-8-14-10-15-9-12;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h8-11,13,16H,3-7H2,1-2H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyNAQLMDWWKHWYDU-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.51
Rot. Bonds9

About 2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol

2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol (PubChem CID 174530825) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol
PubChem CID174530825
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol
SMILESCCC(C)CCCCC(O)c1cncnc1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H22N2O.C9H8O4/c1-3-11(2)6-4-5-7-13(16)12-8-14-10-15-9-12;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h8-11,13,16H,3-7H2,1-2H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyNAQLMDWWKHWYDU-UHFFFAOYSA-N
XLogP4.51
TPSA120.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;propan-2-ol
CID 175270418
1-pyrimidin-5-ylhexan-1-ol
CID 15889672
6-methyl-1-pyrimidin-5-ylheptan-1-ol
CID 174530824
1-pyrimidin-5-yltridecan-1-ol
CID 102924013
1-pyrimidin-5-ylheptan-1-ol
CID 63901616
3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid
CID 70503675
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
(1S)-1-pyrimidin-5-ylpropan-1-ol
CID 15812275
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-[(4S)-4-methylhexoxy]benzoic acid
CID 67783867
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol (CID 174530825) is 2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol is CCC(C)CCCCC(O)c1cncnc1.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol?
The InChIKey is NAQLMDWWKHWYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O.C9H8O4/c1-3-11(2)6-4-5-7-13(16)12-8-14-10-15-9-12;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h8-11,13,16H,3-7H2,1-2H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol?
2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol has a molecular weight of 402.49 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol is sourced from PubChem (CID 174530825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).