(2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid

C34H51ClO5 — CID 145386668

IUPAC(2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid
SMILESCC(/C=C/C=C/C(=O)O)=C\C=C\C=C(/Cl)[C@@H](C)CC[C@H](O)CC/C=C/C=C/CC(C)C.O=C(O)C1CCCCC1
InChIInChI=1S/C27H39ClO3.C7H12O2/c1-22(2)14-8-6-5-7-9-17-25(29)21-20-24(4)26(28)18-12-10-15-23(3)16-11-13-19-27(30)31;8-7(9)6-4-2-1-3-5-6/h5-8,10-13,15-16,18-19,22,24-25,29H,9,14,17,20-21H2,1-4H3,(H,30,31);6H,1-5H2,(H,8,9)/b7-5+,8-6+,12-10+,16-11+,19-13+,23-15+,26-18-;/t24-,25+;/m0./s1
InChIKeyQQIISIIQTFTZPT-OGUFYBMDSA-N
MW575.23 g/mol
LogP9.18
Rot. Bonds16

About (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid

(2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid (PubChem CID 145386668) has the molecular formula C34H51ClO5 and a molecular weight of 575.23 g/mol. Its IUPAC name is (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid
PubChem CID145386668
Molecular FormulaC34H51ClO5
Molecular Weight575.23 g/mol
Exact Mass574.34
IUPAC Name(2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid
SMILESCC(/C=C/C=C/C(=O)O)=C\C=C\C=C(/Cl)[C@@H](C)CC[C@H](O)CC/C=C/C=C/CC(C)C.O=C(O)C1CCCCC1
InChIInChI=1S/C27H39ClO3.C7H12O2/c1-22(2)14-8-6-5-7-9-17-25(29)21-20-24(4)26(28)18-12-10-15-23(3)16-11-13-19-27(30)31;8-7(9)6-4-2-1-3-5-6/h5-8,10-13,15-16,18-19,22,24-25,29H,9,14,17,20-21H2,1-4H3,(H,30,31);6H,1-5H2,(H,8,9)/b7-5+,8-6+,12-10+,16-11+,19-13+,23-15+,26-18-;/t24-,25+;/m0./s1
InChIKeyQQIISIIQTFTZPT-OGUFYBMDSA-N
XLogP9.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.23
LogP ≤ 59.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid?
The IUPAC name of (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid (CID 145386668) is (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid.
What is the SMILES notation for (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid?
The canonical SMILES for (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid is CC(/C=C/C=C/C(=O)O)=C\C=C\C=C(/Cl)[C@@H](C)CC[C@H](O)CC/C=C/C=C/CC(C)C.O=C(O)C1CCCCC1.
What is the InChIKey of (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid?
The InChIKey is QQIISIIQTFTZPT-OGUFYBMDSA-N. The full InChI is InChI=1S/C27H39ClO3.C7H12O2/c1-22(2)14-8-6-5-7-9-17-25(29)21-20-24(4)26(28)18-12-10-15-23(3)16-11-13-19-27(30)31;8-7(9)6-4-2-1-3-5-6/h5-8,10-13,15-16,18-19,22,24-25,29H,9,14,17,20-21H2,1-4H3,(H,30,31);6H,1-5H2,(H,8,9)/b7-5+,8-6+,12-10+,16-11+,19-13+,23-15+,26-18-;/t24-,25+;/m0./s1.
What are the key properties of (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid?
(2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid has a molecular weight of 575.23 g/mol, XLogP of 9.18, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,23-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid is sourced from PubChem (CID 145386668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).