[(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate

C19H30O2 — CID 91698172

IUPAC[(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC(C)/C(C)=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C19H30O2/c1-8-13(2)18(20)21-16(5)15(4)12-17-14(3)10-9-11-19(17,6)7/h8,12,16H,9-11H2,1-7H3/b13-8-,15-12+
InChIKeyKPRKGDYBUQYSOZ-RRKOQZBASA-N
MW290.45 g/mol
LogP5.36
Rot. Bonds4

About [(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate

[(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 91698172) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is [(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID91698172
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name[(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC(C)/C(C)=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C19H30O2/c1-8-13(2)18(20)21-16(5)15(4)12-17-14(3)10-9-11-19(17,6)7/h8,12,16H,9-11H2,1-7H3/b13-8-,15-12+
InChIKeyKPRKGDYBUQYSOZ-RRKOQZBASA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

Retinol, acetate
CID 638034
Hydroprene
CID 5372477
S-Hydroprene
CID 5282198
Retinyl Retinoate
CID 10303376
Zuretinol Acetate
CID 10245972
beta-Ionyl acetate
CID 90720
Ethyl beta-apo-8'-carotenoate
CID 6391647
Retinyl propionate
CID 6394572
Methyl retinoate
CID 5378821
beta-Ionyl acetate, (E)-
CID 5797328
Retinol, 15-acetate, 13-cis-
CID 10359171
Neurosporaxanthin methyl ester
CID 5380055

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate (CID 91698172) is [(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC(C)/C(C)=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of [(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is KPRKGDYBUQYSOZ-RRKOQZBASA-N. The full InChI is InChI=1S/C19H30O2/c1-8-13(2)18(20)21-16(5)15(4)12-17-14(3)10-9-11-19(17,6)7/h8,12,16H,9-11H2,1-7H3/b13-8-,15-12+.
What are the key properties of [(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate?
[(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 290.45 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 91698172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).