cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate

C34H49ClO5 — CID 145386671

IUPACcyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate
SMILESCOC(=O)/C=C/C=C/C(C)=C/C=C/C=C(\Cl)C(C)CCC(O)CC/C=C/C=C/C(C)C.O=C(O)C1=CCCCC1
InChIInChI=1S/C27H39ClO3.C7H10O2/c1-22(2)14-8-6-7-9-17-25(29)21-20-24(4)26(28)18-12-10-15-23(3)16-11-13-19-27(30)31-5;8-7(9)6-4-2-1-3-5-6/h6-8,10-16,18-19,22,24-25,29H,9,17,20-21H2,1-5H3;4H,1-3,5H2,(H,8,9)/b7-6+,12-10+,14-8+,16-11+,19-13+,23-15+,26-18-;
InChIKeyVQYQKJDXFXHXFJ-HFHGFKNISA-N
MW573.21 g/mol
LogP8.79
Rot. Bonds15

About cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate

cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate (PubChem CID 145386671) has the molecular formula C34H49ClO5 and a molecular weight of 573.21 g/mol. Its IUPAC name is cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate.

Molecular Properties

Compound Namecyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate
PubChem CID145386671
Molecular FormulaC34H49ClO5
Molecular Weight573.21 g/mol
Exact Mass572.33
IUPAC Namecyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate
SMILESCOC(=O)/C=C/C=C/C(C)=C/C=C/C=C(\Cl)C(C)CCC(O)CC/C=C/C=C/C(C)C.O=C(O)C1=CCCCC1
InChIInChI=1S/C27H39ClO3.C7H10O2/c1-22(2)14-8-6-7-9-17-25(29)21-20-24(4)26(28)18-12-10-15-23(3)16-11-13-19-27(30)31-5;8-7(9)6-4-2-1-3-5-6/h6-8,10-16,18-19,22,24-25,29H,9,17,20-21H2,1-5H3;4H,1-3,5H2,(H,8,9)/b7-6+,12-10+,14-8+,16-11+,19-13+,23-15+,26-18-;
InChIKeyVQYQKJDXFXHXFJ-HFHGFKNISA-N
XLogP8.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.21
LogP ≤ 58.79
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'}

Analyze cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate 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 cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate?
The IUPAC name of cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate (CID 145386671) is cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate.
What is the SMILES notation for cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate?
The canonical SMILES for cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate is COC(=O)/C=C/C=C/C(C)=C/C=C/C=C(\Cl)C(C)CCC(O)CC/C=C/C=C/C(C)C.O=C(O)C1=CCCCC1.
What is the InChIKey of cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate?
The InChIKey is VQYQKJDXFXHXFJ-HFHGFKNISA-N. The full InChI is InChI=1S/C27H39ClO3.C7H10O2/c1-22(2)14-8-6-7-9-17-25(29)21-20-24(4)26(28)18-12-10-15-23(3)16-11-13-19-27(30)31-5;8-7(9)6-4-2-1-3-5-6/h6-8,10-16,18-19,22,24-25,29H,9,17,20-21H2,1-5H3;4H,1-3,5H2,(H,8,9)/b7-6+,12-10+,14-8+,16-11+,19-13+,23-15+,26-18-;.
What are the key properties of cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate?
cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate has a molecular weight of 573.21 g/mol, XLogP of 8.79, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate is sourced from PubChem (CID 145386671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).