1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one

C14H22O — CID 159191430

IUPAC1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESC=CC(=O)CC1C=C(C(C)(C)C)CCC1
InChIInChI=1S/C14H22O/c1-5-13(15)10-11-7-6-8-12(9-11)14(2,3)4/h5,9,11H,1,6-8,10H2,2-4H3
InChIKeyNFIBPNXFBGGXMH-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds3

About 1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one

1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one (PubChem CID 159191430) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one
PubChem CID159191430
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESC=CC(=O)CC1C=C(C(C)(C)C)CCC1
InChIInChI=1S/C14H22O/c1-5-13(15)10-11-7-6-8-12(9-11)14(2,3)4/h5,9,11H,1,6-8,10H2,2-4H3
InChIKeyNFIBPNXFBGGXMH-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-ethylcyclohexene-1-carboxylic acid
CID 159993912
1-cyclopropylbut-3-en-2-one
CID 66652503
(2E,4E)-4-[(E)-but-2-en-2-yl]-1-(3-methylcyclohex-2-en-1-yl)hepta-2,4-dien-6-yn-2-ol;prop-1-ene
CID 164531188
4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate
CID 101345586
(4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene
CID 176838554
2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 70479524
1-cyclohex-3-en-1-ylbut-3-en-2-one
CID 130029424
2-(3-methylcyclohexen-1-yl)propan-2-ol
CID 91748538
1-piperidin-4-ylbut-3-en-2-one
CID 116559893
3-tert-butylcyclohept-2-en-1-one
CID 67890868
2-(3-ethylcyclohex-2-en-1-yl)acetaldehyde
CID 59679582
1,3-ditert-butyl-5-methylbenzene;1-[(4R)-4-(dimethylamino)-4,5,6,7-tetrahydroindazol-1-yl]but-3-en-2-one;formic acid;molecular hydrogen
CID 143925556

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one?
The IUPAC name of 1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one (CID 159191430) is 1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one.
What is the SMILES notation for 1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one?
The canonical SMILES for 1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one is C=CC(=O)CC1C=C(C(C)(C)C)CCC1.
What is the InChIKey of 1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one?
The InChIKey is NFIBPNXFBGGXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-5-13(15)10-11-7-6-8-12(9-11)14(2,3)4/h5,9,11H,1,6-8,10H2,2-4H3.
What are the key properties of 1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one?
1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one has a molecular weight of 206.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 159191430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).