(E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal

C13H20O — CID 14489317

IUPAC(E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal
SMILESCC1=CC[C@H](C)C(C)(C)[C@@H]1/C=C/C=O
InChIInChI=1S/C13H20O/c1-10-7-8-11(2)13(3,4)12(10)6-5-9-14/h5-7,9,11-12H,8H2,1-4H3/b6-5+/t11-,12+/m0/s1
InChIKeyWTXNKMUAUXRDQM-CYLBZQBVSA-N
MW192.30 g/mol
LogP3.37
Rot. Bonds2

About (E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal

(E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal (PubChem CID 14489317) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal
PubChem CID14489317
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal
SMILESCC1=CC[C@H](C)C(C)(C)[C@@H]1/C=C/C=O
InChIInChI=1S/C13H20O/c1-10-7-8-11(2)13(3,4)12(10)6-5-9-14/h5-7,9,11-12H,8H2,1-4H3/b6-5+/t11-,12+/m0/s1
InChIKeyWTXNKMUAUXRDQM-CYLBZQBVSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.37
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 (E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal?
The IUPAC name of (E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal (CID 14489317) is (E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal is CC1=CC[C@H](C)C(C)(C)[C@@H]1/C=C/C=O.
What is the InChIKey of (E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal?
The InChIKey is WTXNKMUAUXRDQM-CYLBZQBVSA-N. The full InChI is InChI=1S/C13H20O/c1-10-7-8-11(2)13(3,4)12(10)6-5-9-14/h5-7,9,11-12H,8H2,1-4H3/b6-5+/t11-,12+/m0/s1.
What are the key properties of (E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal?
(E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal has a molecular weight of 192.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]prop-2-enal is sourced from PubChem (CID 14489317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).