3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one

C12H18O2 — CID 11240994

IUPAC3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one
SMILESC/C=C/[C@@H](C)OC1=C(C)CCCC1=O
InChIInChI=1S/C12H18O2/c1-4-6-10(3)14-12-9(2)7-5-8-11(12)13/h4,6,10H,5,7-8H2,1-3H3/b6-4+/t10-/m1/s1
InChIKeyWPQLQGKHRKHHGI-DFVUYQKZSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds3

About 3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one

3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one (PubChem CID 11240994) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one
PubChem CID11240994
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one
SMILESC/C=C/[C@@H](C)OC1=C(C)CCCC1=O
InChIInChI=1S/C12H18O2/c1-4-6-10(3)14-12-9(2)7-5-8-11(12)13/h4,6,10H,5,7-8H2,1-3H3/b6-4+/t10-/m1/s1
InChIKeyWPQLQGKHRKHHGI-DFVUYQKZSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one
CID 44351570
(7z,9e)-2-Oxo-undeca-7,9-dienyl 3-methylbut-2-enoate
CID 129848100
(2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one
CID 15038125
3-(1-Ethoxyvinyl)-2-cyclohexen-1-one
CID 11041079
3-(1-Butoxyethenyl)cyclohex-2-en-1-one
CID 14296317
3-Butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione
CID 14689921
1-Acetyl-3-ethoxy-1-cyclohexene
CID 15143066
2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one
CID 15535735
3-methyl-2-[(2R)-3-methylbut-3-en-2-yl]oxycyclopent-2-en-1-one
CID 15536114
3-methyl-2-[(2R)-3-methylbut-3-en-2-yl]oxycyclohex-2-en-1-one
CID 15536115
(2R)-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 16220370
1-(3,4-dihydro-2H-pyran-6-yl)-2-methylidenehexan-1-one
CID 85991139

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one?
The IUPAC name of 3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one (CID 11240994) is 3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one.
What is the SMILES notation for 3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one?
The canonical SMILES for 3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one is C/C=C/[C@@H](C)OC1=C(C)CCCC1=O.
What is the InChIKey of 3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one?
The InChIKey is WPQLQGKHRKHHGI-DFVUYQKZSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-6-10(3)14-12-9(2)7-5-8-11(12)13/h4,6,10H,5,7-8H2,1-3H3/b6-4+/t10-/m1/s1.
What are the key properties of 3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one?
3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one is sourced from PubChem (CID 11240994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).