1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one

C12H20O2 — CID 116748077

IUPAC1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one
SMILESCOC1(C(=O)C=C(C)C)CCCCC1
InChIInChI=1S/C12H20O2/c1-10(2)9-11(13)12(14-3)7-5-4-6-8-12/h9H,4-8H2,1-3H3
InChIKeyLYHSEKTYOQNGNL-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.87
Rot. Bonds3

About 1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one

1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one (PubChem CID 116748077) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one
PubChem CID116748077
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one
SMILESCOC1(C(=O)C=C(C)C)CCCCC1
InChIInChI=1S/C12H20O2/c1-10(2)9-11(13)12(14-3)7-5-4-6-8-12/h9H,4-8H2,1-3H3
InChIKeyLYHSEKTYOQNGNL-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Primin
CID 84800
2,5-Cyclohexadiene-1,4-dione, 2-heptyl-6-methoxy-
CID 183882
5-Heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183878
5-(Cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183879
(3R,4aS,5S)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
CID 14287066
(6S)-6-methoxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91464345
(2E)-1-(1-hydroxycyclohexyl)-2-buten-1-one
CID 12596917
2-Methyl-1-oxaspiro[4.5]dec-2-en-4-one
CID 12671964
1-(Cyclohexen-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 106656112
1-Methoxybicyclo[2.2.2]octenone
CID 129668738
2-Cyclohex-2-en-1-yl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 138981699
(3S,4aR,5R)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
CID 10944794

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one (CID 116748077) is 1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one is COC1(C(=O)C=C(C)C)CCCCC1.
What is the InChIKey of 1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one?
The InChIKey is LYHSEKTYOQNGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(2)9-11(13)12(14-3)7-5-4-6-8-12/h9H,4-8H2,1-3H3.
What are the key properties of 1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one?
1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclohexyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 116748077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).