2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal

C14H22O — CID 57290420

IUPAC2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
SMILESCCC(C=O)=CC[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C14H22O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,10,13H,5,8-9H2,1-4H3/t13-/m0/s1
InChIKeyRJTHDCSHVMQKDQ-ZDUSSCGKSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds4

About 2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal

2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal (PubChem CID 57290420) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal.

Molecular Properties

Compound Name2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
PubChem CID57290420
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
SMILESCCC(C=O)=CC[C@@H]1CC=C(C)C1(C)C
InChIInChI=1S/C14H22O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,10,13H,5,8-9H2,1-4H3/t13-/m0/s1
InChIKeyRJTHDCSHVMQKDQ-ZDUSSCGKSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
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 2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal?
The IUPAC name of 2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal (CID 57290420) is 2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal.
What is the SMILES notation for 2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal?
The canonical SMILES for 2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal is CCC(C=O)=CC[C@@H]1CC=C(C)C1(C)C.
What is the InChIKey of 2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal?
The InChIKey is RJTHDCSHVMQKDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,10,13H,5,8-9H2,1-4H3/t13-/m0/s1.
What are the key properties of 2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal?
2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal has a molecular weight of 206.33 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal is sourced from PubChem (CID 57290420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).