3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal

C14H22O3 — CID 135066306

IUPAC3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal
SMILESCC(C)COC1=CC(=O)[C@](C)(CCC=O)CC1
InChIInChI=1S/C14H22O3/c1-11(2)10-17-12-5-7-14(3,6-4-8-15)13(16)9-12/h8-9,11H,4-7,10H2,1-3H3/t14-/m1/s1
InChIKeyQTXVNHIJNXHONC-CQSZACIVSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds6

About 3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal

3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal (PubChem CID 135066306) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal.

Molecular Properties

Compound Name3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal
PubChem CID135066306
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal
SMILESCC(C)COC1=CC(=O)[C@](C)(CCC=O)CC1
InChIInChI=1S/C14H22O3/c1-11(2)10-17-12-5-7-14(3,6-4-8-15)13(16)9-12/h8-9,11H,4-7,10H2,1-3H3/t14-/m1/s1
InChIKeyQTXVNHIJNXHONC-CQSZACIVSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexen-1-one, 3-ethoxy-5,5-dimethyl-
CID 138710
2-Cyclohexen-1-one, 5,5-dimethyl-3-(2-methylpropoxy)-
CID 558764
3-Butoxy-5,5-dimethylcyclohex-2-en-1-one
CID 14744248
5,5-Dimethyl-3-propoxycyclohex-2-en-1-one
CID 57184791
3-Ethoxy-6-(2-methylpropyl)cyclohex-2-en-1-one
CID 10241790
3-Ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one
CID 10242233
2-Cyclohexen-1-one, 3-ethoxy-6-propyl-
CID 10352328
(6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one
CID 122368403
2-(2-Ethoxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-acetaldehyde
CID 129757491
3-(2-Methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one
CID 139249588
(1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde
CID 139249590
6-Methyl-3-[(2-methylpropan-2-yl)oxy]-6-(3-oxobutyl)cyclohex-2-en-1-one
CID 10777209

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal?
The IUPAC name of 3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal (CID 135066306) is 3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal.
What is the SMILES notation for 3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal?
The canonical SMILES for 3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal is CC(C)COC1=CC(=O)[C@](C)(CCC=O)CC1.
What is the InChIKey of 3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal?
The InChIKey is QTXVNHIJNXHONC-CQSZACIVSA-N. The full InChI is InChI=1S/C14H22O3/c1-11(2)10-17-12-5-7-14(3,6-4-8-15)13(16)9-12/h8-9,11H,4-7,10H2,1-3H3/t14-/m1/s1.
What are the key properties of 3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal?
3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal has a molecular weight of 238.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-methyl-4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-yl]propanal is sourced from PubChem (CID 135066306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).