cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate

C34H52O5 — CID 145386670

IUPACcyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-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/C(C)CCC(O)CC/C=C/C=C/C(C)C.O=C(O)C1CCCCC1
InChIInChI=1S/C27H40O3.C7H12O2/c1-23(2)15-9-6-7-12-19-26(28)22-21-25(4)17-11-8-10-16-24(3)18-13-14-20-27(29)30-5;8-7(9)6-4-2-1-3-5-6/h6-11,13-18,20,23,25-26,28H,12,19,21-22H2,1-5H3;6H,1-5H2,(H,8,9)/b7-6+,10-8+,15-9+,17-11+,18-13+,20-14+,24-16+;
InChIKeyOCITXFWNTQJUII-XQKGBNHWSA-N
MW540.79 g/mol
LogP8.31
Rot. Bonds15

About cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate

cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate (PubChem CID 145386670) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate
PubChem CID145386670
Molecular FormulaC34H52O5
Molecular Weight540.79 g/mol
Exact Mass540.38
IUPAC Namecyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-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/C(C)CCC(O)CC/C=C/C=C/C(C)C.O=C(O)C1CCCCC1
InChIInChI=1S/C27H40O3.C7H12O2/c1-23(2)15-9-6-7-12-19-26(28)22-21-25(4)17-11-8-10-16-24(3)18-13-14-20-27(29)30-5;8-7(9)6-4-2-1-3-5-6/h6-11,13-18,20,23,25-26,28H,12,19,21-22H2,1-5H3;6H,1-5H2,(H,8,9)/b7-6+,10-8+,15-9+,17-11+,18-13+,20-14+,24-16+;
InChIKeyOCITXFWNTQJUII-XQKGBNHWSA-N
XLogP8.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 58.31
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,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate?
The IUPAC name of 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) is cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate.
What is the SMILES notation for cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate?
The canonical SMILES for cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-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/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,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate?
The InChIKey is OCITXFWNTQJUII-XQKGBNHWSA-N. The full InChI is InChI=1S/C27H40O3.C7H12O2/c1-23(2)15-9-6-7-12-19-26(28)22-21-25(4)17-11-8-10-16-24(3)18-13-14-20-27(29)30-5;8-7(9)6-4-2-1-3-5-6/h6-11,13-18,20,23,25-26,28H,12,19,21-22H2,1-5H3;6H,1-5H2,(H,8,9)/b7-6+,10-8+,15-9+,17-11+,18-13+,20-14+,24-16+;.
What are the key properties of cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate?
cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate has a molecular weight of 540.79 g/mol, XLogP of 8.31, 15 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,10E,18E,20E)-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate is sourced from PubChem (CID 145386670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).