(2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal

C15H22O — CID 87758998

IUPAC(2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal
SMILESC=CC/C(C=O)=C\C[C@H]1CC=C(C)C1(C)C
InChIInChI=1S/C15H22O/c1-5-6-13(11-16)8-10-14-9-7-12(2)15(14,3)4/h5,7-8,11,14H,1,6,9-10H2,2-4H3/b13-8+/t14-/m1/s1
InChIKeyFTGVAUQAAIYABB-MAUPQMMJSA-N
MW218.34 g/mol
LogP4.07
Rot. Bonds5

About (2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal

(2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal (PubChem CID 87758998) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal.

Molecular Properties

Compound Name(2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal
PubChem CID87758998
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal
SMILESC=CC/C(C=O)=C\C[C@H]1CC=C(C)C1(C)C
InChIInChI=1S/C15H22O/c1-5-6-13(11-16)8-10-14-9-7-12(2)15(14,3)4/h5,7-8,11,14H,1,6,9-10H2,2-4H3/b13-8+/t14-/m1/s1
InChIKeyFTGVAUQAAIYABB-MAUPQMMJSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal?
The IUPAC name of (2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal (CID 87758998) is (2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal.
What is the SMILES notation for (2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal?
The canonical SMILES for (2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal is C=CC/C(C=O)=C\C[C@H]1CC=C(C)C1(C)C.
What is the InChIKey of (2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal?
The InChIKey is FTGVAUQAAIYABB-MAUPQMMJSA-N. The full InChI is InChI=1S/C15H22O/c1-5-6-13(11-16)8-10-14-9-7-12(2)15(14,3)4/h5,7-8,11,14H,1,6,9-10H2,2-4H3/b13-8+/t14-/m1/s1.
What are the key properties of (2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal?
(2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal has a molecular weight of 218.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal is sourced from PubChem (CID 87758998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).