cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate

C32H47ClO5 — CID 145386672

IUPACcyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate
SMILESC/C=C/C=C/CC[C@@H](O)CC[C@H](C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)OC.O=C(O)C1CCCCC1
InChIInChI=1S/C25H35ClO3.C7H12O2/c1-5-6-7-8-9-16-23(27)20-19-22(3)24(26)17-12-10-14-21(2)15-11-13-18-25(28)29-4;8-7(9)6-4-2-1-3-5-6/h5-8,10-15,17-18,22-23,27H,9,16,19-20H2,1-4H3;6H,1-5H2,(H,8,9)/b6-5+,8-7+,12-10+,15-11+,18-13+,21-14+,24-17-;/t22-,23+;/m0./s1
InChIKeyLYNNJCXUQJNACV-QVPCJJJTSA-N
MW547.18 g/mol
LogP8.24
Rot. Bonds14

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

cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate (PubChem CID 145386672) has the molecular formula C32H47ClO5 and a molecular weight of 547.18 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate
PubChem CID145386672
Molecular FormulaC32H47ClO5
Molecular Weight547.18 g/mol
Exact Mass546.31
IUPAC Namecyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate
SMILESC/C=C/C=C/CC[C@@H](O)CC[C@H](C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)OC.O=C(O)C1CCCCC1
InChIInChI=1S/C25H35ClO3.C7H12O2/c1-5-6-7-8-9-16-23(27)20-19-22(3)24(26)17-12-10-14-21(2)15-11-13-18-25(28)29-4;8-7(9)6-4-2-1-3-5-6/h5-8,10-15,17-18,22-23,27H,9,16,19-20H2,1-4H3;6H,1-5H2,(H,8,9)/b6-5+,8-7+,12-10+,15-11+,18-13+,21-14+,24-17-;/t22-,23+;/m0./s1
InChIKeyLYNNJCXUQJNACV-QVPCJJJTSA-N
XLogP8.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.18
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate?
The IUPAC name of cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate (CID 145386672) is cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate.
What is the SMILES notation for cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate?
The canonical SMILES for cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate is C/C=C/C=C/CC[C@@H](O)CC[C@H](C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)OC.O=C(O)C1CCCCC1.
What is the InChIKey of cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate?
The InChIKey is LYNNJCXUQJNACV-QVPCJJJTSA-N. The full InChI is InChI=1S/C25H35ClO3.C7H12O2/c1-5-6-7-8-9-16-23(27)20-19-22(3)24(26)17-12-10-14-21(2)15-11-13-18-25(28)29-4;8-7(9)6-4-2-1-3-5-6/h5-8,10-15,17-18,22-23,27H,9,16,19-20H2,1-4H3;6H,1-5H2,(H,8,9)/b6-5+,8-7+,12-10+,15-11+,18-13+,21-14+,24-17-;/t22-,23+;/m0./s1.
What are the key properties of cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate?
cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate has a molecular weight of 547.18 g/mol, XLogP of 8.24, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12-dimethyldocosa-2,4,6,8,10,18,20-heptaenoate is sourced from PubChem (CID 145386672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).