(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

C34H49ClO5 — CID 145386680

IUPAC(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
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)[C@H]1C=CCCC1
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;2,4,6H,1,3,5H2,(H,8,9)/b7-6+,12-10+,14-8+,16-11+,19-13+,23-15+,26-18-;/t;6-/m.0/s1
InChIKeyQVLPKGHLFIDZQH-HGXMJPHKSA-N
MW573.21 g/mol
LogP8.65
Rot. Bonds15

About (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

(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 (PubChem CID 145386680) has the molecular formula C34H49ClO5 and a molecular weight of 573.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145386680
Molecular FormulaC34H49ClO5
Molecular Weight573.21 g/mol
Exact Mass572.33
IUPAC Name(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
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)[C@H]1C=CCCC1
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;2,4,6H,1,3,5H2,(H,8,9)/b7-6+,12-10+,14-8+,16-11+,19-13+,23-15+,26-18-;/t;6-/m.0/s1
InChIKeyQVLPKGHLFIDZQH-HGXMJPHKSA-N
XLogP8.65
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 ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)[C@H]1C=CCCC1.
What is the InChIKey of (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?
The InChIKey is QVLPKGHLFIDZQH-HGXMJPHKSA-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;2,4,6H,1,3,5H2,(H,8,9)/b7-6+,12-10+,14-8+,16-11+,19-13+,23-15+,26-18-;/t;6-/m.0/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.21 g/mol, XLogP of 8.65, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145386680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).