(E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one

C14H22O — CID 70589398

IUPAC(E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one
SMILESC=C1C[C@H](C)CC(C)(C)[C@H]1C(=O)/C=C/C
InChIInChI=1S/C14H22O/c1-6-7-12(15)13-11(3)8-10(2)9-14(13,4)5/h6-7,10,13H,3,8-9H2,1-2,4-5H3/b7-6+/t10-,13+/m0/s1
InChIKeyNRKUOZPKOVZTSB-BOHPJDKNSA-N
MW206.33 g/mol
LogP3.76
Rot. Bonds2

About (E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one

(E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one (PubChem CID 70589398) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one
PubChem CID70589398
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one
SMILESC=C1C[C@H](C)CC(C)(C)[C@H]1C(=O)/C=C/C
InChIInChI=1S/C14H22O/c1-6-7-12(15)13-11(3)8-10(2)9-14(13,4)5/h6-7,10,13H,3,8-9H2,1-2,4-5H3/b7-6+/t10-,13+/m0/s1
InChIKeyNRKUOZPKOVZTSB-BOHPJDKNSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one?
The IUPAC name of (E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one (CID 70589398) is (E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one is C=C1C[C@H](C)CC(C)(C)[C@H]1C(=O)/C=C/C.
What is the InChIKey of (E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one?
The InChIKey is NRKUOZPKOVZTSB-BOHPJDKNSA-N. The full InChI is InChI=1S/C14H22O/c1-6-7-12(15)13-11(3)8-10(2)9-14(13,4)5/h6-7,10,13H,3,8-9H2,1-2,4-5H3/b7-6+/t10-,13+/m0/s1.
What are the key properties of (E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one?
(E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one is sourced from PubChem (CID 70589398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).