ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate

C17H26O2 — CID 135037750

IUPACethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate
SMILESCC/C=C(\C)[C@H]1C(C)=CC(C)=C[C@]1(C)C(=O)OCC
InChIInChI=1S/C17H26O2/c1-7-9-13(4)15-14(5)10-12(3)11-17(15,6)16(18)19-8-2/h9-11,15H,7-8H2,1-6H3/b13-9+/t15-,17-/m0/s1
InChIKeyILTSNVIPAAYWQM-NOPRJXFKSA-N
MW262.39 g/mol
LogP4.43
Rot. Bonds4

About ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate

ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 135037750) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate
PubChem CID135037750
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate
SMILESCC/C=C(\C)[C@H]1C(C)=CC(C)=C[C@]1(C)C(=O)OCC
InChIInChI=1S/C17H26O2/c1-7-9-13(4)15-14(5)10-12(3)11-17(15,6)16(18)19-8-2/h9-11,15H,7-8H2,1-6H3/b13-9+/t15-,17-/m0/s1
InChIKeyILTSNVIPAAYWQM-NOPRJXFKSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate (CID 135037750) is ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate is CC/C=C(\C)[C@H]1C(C)=CC(C)=C[C@]1(C)C(=O)OCC.
What is the InChIKey of ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is ILTSNVIPAAYWQM-NOPRJXFKSA-N. The full InChI is InChI=1S/C17H26O2/c1-7-9-13(4)15-14(5)10-12(3)11-17(15,6)16(18)19-8-2/h9-11,15H,7-8H2,1-6H3/b13-9+/t15-,17-/m0/s1.
What are the key properties of ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate?
ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 262.39 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-1,3,5-trimethyl-6-[(E)-pent-2-en-2-yl]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 135037750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).