3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C23H35ClO2 — CID 118674622

IUPAC3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=C(Cl)CC(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1=O
InChIInChI=1S/C23H35ClO2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-15-21(24)23(26-6)22(25)19(20)5/h9,11,13,19-20H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+
InChIKeyHBGRTCRAOIUPIF-OUBUNXTGSA-N
MW378.98 g/mol
LogP7.12
Rot. Bonds9

About 3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 118674622) has the molecular formula C23H35ClO2 and a molecular weight of 378.98 g/mol. Its IUPAC name is 3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID118674622
Molecular FormulaC23H35ClO2
Molecular Weight378.98 g/mol
Exact Mass378.23
IUPAC Name3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=C(Cl)CC(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1=O
InChIInChI=1S/C23H35ClO2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-15-21(24)23(26-6)22(25)19(20)5/h9,11,13,19-20H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+
InChIKeyHBGRTCRAOIUPIF-OUBUNXTGSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.98
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of 3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 118674622) is 3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is COC1=C(Cl)CC(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1=O.
What is the InChIKey of 3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is HBGRTCRAOIUPIF-OUBUNXTGSA-N. The full InChI is InChI=1S/C23H35ClO2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-15-21(24)23(26-6)22(25)19(20)5/h9,11,13,19-20H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+.
What are the key properties of 3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 378.98 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 118674622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).