(5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C24H36Cl2O3 — CID 118674659

IUPAC(5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1(OC)C(Cl)=C(Cl)C(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]1C
InChIInChI=1S/C24H36Cl2O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)24(28-6,29-7)23(26)21(25)22(20)27/h10,12,14,19-20H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20?/m1/s1
InChIKeyVCJYODXFNWMJMQ-GARNKXCLSA-N
MW443.46 g/mol
LogP7.31
Rot. Bonds10

About (5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

(5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 118674659) has the molecular formula C24H36Cl2O3 and a molecular weight of 443.46 g/mol. Its IUPAC name is (5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID118674659
Molecular FormulaC24H36Cl2O3
Molecular Weight443.46 g/mol
Exact Mass442.20
IUPAC Name(5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1(OC)C(Cl)=C(Cl)C(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]1C
InChIInChI=1S/C24H36Cl2O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)24(28-6,29-7)23(26)21(25)22(20)27/h10,12,14,19-20H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20?/m1/s1
InChIKeyVCJYODXFNWMJMQ-GARNKXCLSA-N
XLogP7.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of (5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 118674659) is (5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for (5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is COC1(OC)C(Cl)=C(Cl)C(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]1C.
What is the InChIKey of (5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is VCJYODXFNWMJMQ-GARNKXCLSA-N. The full InChI is InChI=1S/C24H36Cl2O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)24(28-6,29-7)23(26)21(25)22(20)27/h10,12,14,19-20H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20?/m1/s1.
What are the key properties of (5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
(5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 443.46 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,3-dichloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 118674659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).