trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate

C23H34O2 — CID 71452763

IUPACtrans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@]1(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H34O2/c1-7-25-21(24)20-16-23(20,6)15-8-10-17(2)12-13-19-18(3)11-9-14-22(19,4)5/h8,10,12-13,15,20H,7,9,11,14,16H2,1-6H3/b13-12+,15-8+,17-10+/t20-,23-/m1/s1
InChIKeyMTGJEKMTXCEFTB-CUHFYSLGSA-N
MW342.52 g/mol
LogP6.16
Rot. Bonds6

About trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate (PubChem CID 71452763) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate
PubChem CID71452763
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Nametrans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@]1(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H34O2/c1-7-25-21(24)20-16-23(20,6)15-8-10-17(2)12-13-19-18(3)11-9-14-22(19,4)5/h8,10,12-13,15,20H,7,9,11,14,16H2,1-6H3/b13-12+,15-8+,17-10+/t20-,23-/m1/s1
InChIKeyMTGJEKMTXCEFTB-CUHFYSLGSA-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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate (CID 71452763) is trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@]1(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate?
The InChIKey is MTGJEKMTXCEFTB-CUHFYSLGSA-N. The full InChI is InChI=1S/C23H34O2/c1-7-25-21(24)20-16-23(20,6)15-8-10-17(2)12-13-19-18(3)11-9-14-22(19,4)5/h8,10,12-13,15,20H,7,9,11,14,16H2,1-6H3/b13-12+,15-8+,17-10+/t20-,23-/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate 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 trans-ethyl (1S,2S)-2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71452763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).