3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid

C21H32N2O7 — CID 154271469

IUPAC3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid
SMILESCCCCC1CC(C(N)=O)=C(C(N)=O)C(C(O)CCCC)CC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C21H32N2O7/c1-3-5-7-11-9-13(18(22)25)17(19(23)26)12(15(24)8-6-4-2)10-14(20(27)28)16(11)21(29)30/h11-12,15,24H,3-10H2,1-2H3,(H2,22,25)(H2,23,26)(H,27,28)(H,29,30)
InChIKeyDZTIQRLYKWIHOR-UHFFFAOYSA-N
MW424.49 g/mol
LogP1.49
Rot. Bonds11

About 3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid

3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid (PubChem CID 154271469) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid
PubChem CID154271469
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid
SMILESCCCCC1CC(C(N)=O)=C(C(N)=O)C(C(O)CCCC)CC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C21H32N2O7/c1-3-5-7-11-9-13(18(22)25)17(19(23)26)12(15(24)8-6-4-2)10-14(20(27)28)16(11)21(29)30/h11-12,15,24H,3-10H2,1-2H3,(H2,22,25)(H2,23,26)(H,27,28)(H,29,30)
InChIKeyDZTIQRLYKWIHOR-UHFFFAOYSA-N
XLogP1.49
TPSA181.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 163187251
2-methylhexanamide
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(3S,4S)-3-hydroxy-4-methyloctanoic acid
CID 70788967
(2R)-2-hydroxyhexanoic acid
CID 6995511
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
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acetic acid;nonan-5-ol
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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid (CID 154271469) is 3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid is CCCCC1CC(C(N)=O)=C(C(N)=O)C(C(O)CCCC)CC(C(=O)O)=C1C(=O)O.
What is the InChIKey of 3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid?
The InChIKey is DZTIQRLYKWIHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O7/c1-3-5-7-11-9-13(18(22)25)17(19(23)26)12(15(24)8-6-4-2)10-14(20(27)28)16(11)21(29)30/h11-12,15,24H,3-10H2,1-2H3,(H2,22,25)(H2,23,26)(H,27,28)(H,29,30).
What are the key properties of 3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid?
3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid has a molecular weight of 424.49 g/mol, XLogP of 1.49, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-dicarbamoyl-7-(1-hydroxypentyl)cycloocta-1,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 154271469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).