(1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid

C21H29ClO8 — CID 18928908

IUPAC(1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid
SMILESCCCCC1C/C(C(=O)O)=C(/C(=O)O)C(C(Cl)CCCC)C/C(C(=O)O)=C\1C(=O)O
InChIInChI=1S/C21H29ClO8/c1-3-5-7-11-9-13(18(23)24)17(21(29)30)12(15(22)8-6-4-2)10-14(19(25)26)16(11)20(27)28/h11-12,15H,3-10H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/b16-14-,17-13-
InChIKeyPBCJIZNUHYMXDZ-RGUYOHOBSA-N
MW444.91 g/mol
LogP3.93
Rot. Bonds11

About (1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid

(1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid (PubChem CID 18928908) has the molecular formula C21H29ClO8 and a molecular weight of 444.91 g/mol. Its IUPAC name is (1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid.

Molecular Properties

Compound Name(1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid
PubChem CID18928908
Molecular FormulaC21H29ClO8
Molecular Weight444.91 g/mol
Exact Mass444.16
IUPAC Name(1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid
SMILESCCCCC1C/C(C(=O)O)=C(/C(=O)O)C(C(Cl)CCCC)C/C(C(=O)O)=C\1C(=O)O
InChIInChI=1S/C21H29ClO8/c1-3-5-7-11-9-13(18(23)24)17(21(29)30)12(15(22)8-6-4-2)10-14(19(25)26)16(11)20(27)28/h11-12,15H,3-10H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/b16-14-,17-13-
InChIKeyPBCJIZNUHYMXDZ-RGUYOHOBSA-N
XLogP3.93
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid?
The IUPAC name of (1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid (CID 18928908) is (1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid.
What is the SMILES notation for (1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid?
The canonical SMILES for (1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid is CCCCC1C/C(C(=O)O)=C(/C(=O)O)C(C(Cl)CCCC)C/C(C(=O)O)=C\1C(=O)O.
What is the InChIKey of (1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid?
The InChIKey is PBCJIZNUHYMXDZ-RGUYOHOBSA-N. The full InChI is InChI=1S/C21H29ClO8/c1-3-5-7-11-9-13(18(23)24)17(21(29)30)12(15(22)8-6-4-2)10-14(19(25)26)16(11)20(27)28/h11-12,15H,3-10H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/b16-14-,17-13-.
What are the key properties of (1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid?
(1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid has a molecular weight of 444.91 g/mol, XLogP of 3.93, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid is sourced from PubChem (CID 18928908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).