ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate

C23H34O2 — CID 100953456

IUPACethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/[C@@H]1C[C@]1(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H34O2/c1-7-25-21(24)15-17(2)10-11-19-16-23(19,6)14-12-20-18(3)9-8-13-22(20,4)5/h10-12,14-15,19H,7-9,13,16H2,1-6H3/b11-10+,14-12+,17-15+/t19-,23+/m1/s1
InChIKeyMNZYXNAVUPOJGH-PCAQGJMPSA-N
MW342.52 g/mol
LogP6.16
Rot. Bonds6

About ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate

ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate (PubChem CID 100953456) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate
PubChem CID100953456
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Nameethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/[C@@H]1C[C@]1(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H34O2/c1-7-25-21(24)15-17(2)10-11-19-16-23(19,6)14-12-20-18(3)9-8-13-22(20,4)5/h10-12,14-15,19H,7-9,13,16H2,1-6H3/b11-10+,14-12+,17-15+/t19-,23+/m1/s1
InChIKeyMNZYXNAVUPOJGH-PCAQGJMPSA-N
XLogP6.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate with MolForge

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Related Compounds

ethyl (2E,4E,6E,8E)-4,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 13491739
ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate
CID 15521341
2-methylpropyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10316249
butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10450945
2-(diethylamino)ethyl (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87392953
amino (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 175600575
3-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2,2-dimethylpropanoic acid
CID 173293809
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate
CID 10568449
3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid
CID 18800981
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate
CID 73097224
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
[2-(acetyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 54511422

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate (CID 100953456) is ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/[C@@H]1C[C@]1(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate?
The InChIKey is MNZYXNAVUPOJGH-PCAQGJMPSA-N. The full InChI is InChI=1S/C23H34O2/c1-7-25-21(24)15-17(2)10-11-19-16-23(19,6)14-12-20-18(3)9-8-13-22(20,4)5/h10-12,14-15,19H,7-9,13,16H2,1-6H3/b11-10+,14-12+,17-15+/t19-,23+/m1/s1.
What are the key properties of ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate?
ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate has a molecular weight of 342.52 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate is sourced from PubChem (CID 100953456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).