ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate

C26H38O2 — CID 59981133

IUPACethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/[C@H]1[C@@H](CC)[C@@]1(C)c1cc(C(C)C)cc(C(C)C)c1
InChIInChI=1S/C26H38O2/c1-9-23-24(12-11-19(7)13-25(27)28-10-2)26(23,8)22-15-20(17(3)4)14-21(16-22)18(5)6/h11-18,23-24H,9-10H2,1-8H3/b12-11+,19-13+/t23-,24+,26-/m1/s1
InChIKeyAGTGBNUCARALSB-XUANJZKSSA-N
MW382.59 g/mol
LogP6.91
Rot. Bonds8

About ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate

ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (PubChem CID 59981133) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
PubChem CID59981133
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Nameethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/[C@H]1[C@@H](CC)[C@@]1(C)c1cc(C(C)C)cc(C(C)C)c1
InChIInChI=1S/C26H38O2/c1-9-23-24(12-11-19(7)13-25(27)28-10-2)26(23,8)22-15-20(17(3)4)14-21(16-22)18(5)6/h11-18,23-24H,9-10H2,1-8H3/b12-11+,19-13+/t23-,24+,26-/m1/s1
InChIKeyAGTGBNUCARALSB-XUANJZKSSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.91
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (CID 59981133) is ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/[C@H]1[C@@H](CC)[C@@]1(C)c1cc(C(C)C)cc(C(C)C)c1.
What is the InChIKey of ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The InChIKey is AGTGBNUCARALSB-XUANJZKSSA-N. The full InChI is InChI=1S/C26H38O2/c1-9-23-24(12-11-19(7)13-25(27)28-10-2)26(23,8)22-15-20(17(3)4)14-21(16-22)18(5)6/h11-18,23-24H,9-10H2,1-8H3/b12-11+,19-13+/t23-,24+,26-/m1/s1.
What are the key properties of ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate has a molecular weight of 382.59 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 59981133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).