1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene

C22H40O3 — CID 134990976

IUPAC1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene
SMILESCCOC(CC(OCC)/C(C)=C/CC1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C22H40O3/c1-8-23-20(16-21(24-9-2)25-10-3)18(5)13-14-19-17(4)12-11-15-22(19,6)7/h13,20-21H,8-12,14-16H2,1-7H3/b18-13+
InChIKeyPFNDMHGUTSRKFH-QGOAFFKASA-N
MW352.56 g/mol
LogP6.04
Rot. Bonds11

About 1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene

1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene (PubChem CID 134990976) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene
PubChem CID134990976
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene
SMILESCCOC(CC(OCC)/C(C)=C/CC1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C22H40O3/c1-8-23-20(16-21(24-9-2)25-10-3)18(5)13-14-19-17(4)12-11-15-22(19,6)7/h13,20-21H,8-12,14-16H2,1-7H3/b18-13+
InChIKeyPFNDMHGUTSRKFH-QGOAFFKASA-N
XLogP6.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene (CID 134990976) is 1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene is CCOC(CC(OCC)/C(C)=C/CC1=C(C)CCCC1(C)C)OCC.
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene?
The InChIKey is PFNDMHGUTSRKFH-QGOAFFKASA-N. The full InChI is InChI=1S/C22H40O3/c1-8-23-20(16-21(24-9-2)25-10-3)18(5)13-14-19-17(4)12-11-15-22(19,6)7/h13,20-21H,8-12,14-16H2,1-7H3/b18-13+.
What are the key properties of 1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene?
1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene has a molecular weight of 352.56 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene is sourced from PubChem (CID 134990976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).