1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one

C14H22O — CID 67626798

IUPAC1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one
SMILESC=C1CC[C@@H](C)[C@H](C(=O)C=CC)C1(C)C
InChIInChI=1S/C14H22O/c1-6-7-12(15)13-10(2)8-9-11(3)14(13,4)5/h6-7,10,13H,3,8-9H2,1-2,4-5H3/t10-,13-/m1/s1
InChIKeyUOMQGXVBJWCPCI-ZWNOBZJWSA-N
MW206.33 g/mol
LogP3.76
Rot. Bonds2

About 1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one

1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one (PubChem CID 67626798) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one
PubChem CID67626798
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one
SMILESC=C1CC[C@@H](C)[C@H](C(=O)C=CC)C1(C)C
InChIInChI=1S/C14H22O/c1-6-7-12(15)13-10(2)8-9-11(3)14(13,4)5/h6-7,10,13H,3,8-9H2,1-2,4-5H3/t10-,13-/m1/s1
InChIKeyUOMQGXVBJWCPCI-ZWNOBZJWSA-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 1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one?
The IUPAC name of 1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one (CID 67626798) is 1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one.
What is the SMILES notation for 1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one?
The canonical SMILES for 1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one is C=C1CC[C@@H](C)[C@H](C(=O)C=CC)C1(C)C.
What is the InChIKey of 1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one?
The InChIKey is UOMQGXVBJWCPCI-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H22O/c1-6-7-12(15)13-10(2)8-9-11(3)14(13,4)5/h6-7,10,13H,3,8-9H2,1-2,4-5H3/t10-,13-/m1/s1.
What are the key properties of 1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one?
1-[(1S,6R)-2,2,6-trimethyl-3-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 1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one is sourced from PubChem (CID 67626798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).