cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate

C34H49ClO5 — CID 145386685

IUPACcyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-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)C1CCCCC1
InChIInChI=1S/C27H37ClO3.C7H12O2/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/h6-8,10-16,18-19,22,24H,9,17,20-21H2,1-5H3;6H,1-5H2,(H,8,9)/b7-6+,12-10+,14-8+,16-11+,19-13+,23-15+,26-18-;
InChIKeyRVESYAZWPIIDNH-HFHGFKNISA-N
MW573.21 g/mol
LogP9.08
Rot. Bonds15

About cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate

cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate (PubChem CID 145386685) has the molecular formula C34H49ClO5 and a molecular weight of 573.21 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate
PubChem CID145386685
Molecular FormulaC34H49ClO5
Molecular Weight573.21 g/mol
Exact Mass572.33
IUPAC Namecyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-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)C1CCCCC1
InChIInChI=1S/C27H37ClO3.C7H12O2/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/h6-8,10-16,18-19,22,24H,9,17,20-21H2,1-5H3;6H,1-5H2,(H,8,9)/b7-6+,12-10+,14-8+,16-11+,19-13+,23-15+,26-18-;
InChIKeyRVESYAZWPIIDNH-HFHGFKNISA-N
XLogP9.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.21
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate with MolForge

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Related Compounds

5-(2-Chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid
CID 162411255
10-(3,17-Dimethylicosa-2,5,8,11,13,14-hexaenoyloxy)-3-methyldecanoic acid
CID 123797002
(2E,4E,6E,8E,10Z,20E)-19-carbamoyloxy-11-chloro-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoic acid;cyclohexanecarboxylic acid
CID 144236381
cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,20E)-19-carbamoyloxy-11-chloro-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoate
CID 144236383
(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
(2E,4E,6E,8E,10Z,12S,15R,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltetracosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid
CID 145386669
cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate
CID 145386670
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
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
(1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate
CID 145386677
(1R)-cyclohex-2-ene-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 145386680
(2E,4E,6E,8E,10Z,18E,20E)-11-chloro-15-hydroxy-6,12,22,22-tetramethyltricosa-2,4,6,8,10,18,20-heptaenoic acid;cyclohexanecarboxylic acid
CID 145386681

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate?
The IUPAC name of cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate (CID 145386685) is cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate.
What is the SMILES notation for cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate?
The canonical SMILES for cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-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)C1CCCCC1.
What is the InChIKey of cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate?
The InChIKey is RVESYAZWPIIDNH-HFHGFKNISA-N. The full InChI is InChI=1S/C27H37ClO3.C7H12O2/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/h6-8,10-16,18-19,22,24H,9,17,20-21H2,1-5H3;6H,1-5H2,(H,8,9)/b7-6+,12-10+,14-8+,16-11+,19-13+,23-15+,26-18-;.
What are the key properties of cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate?
cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate has a molecular weight of 573.21 g/mol, XLogP of 9.08, 15 rotatable bonds, 1 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,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate is sourced from PubChem (CID 145386685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).