2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde

C11H18O2 — CID 150569114

IUPAC2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde
SMILESCC1=CC(C)C(COCC=O)CC1
InChIInChI=1S/C11H18O2/c1-9-3-4-11(10(2)7-9)8-13-6-5-12/h5,7,10-11H,3-4,6,8H2,1-2H3
InChIKeyILLSUWVJJNUYDE-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.19
Rot. Bonds4

About 2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde

2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde (PubChem CID 150569114) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde.

Molecular Properties

Compound Name2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde
PubChem CID150569114
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde
SMILESCC1=CC(C)C(COCC=O)CC1
InChIInChI=1S/C11H18O2/c1-9-3-4-11(10(2)7-9)8-13-6-5-12/h5,7,10-11H,3-4,6,8H2,1-2H3
InChIKeyILLSUWVJJNUYDE-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene
CID 155733691
2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid
CID 89187199
1,3-dimethyl-4-(2-methylpropyl)cyclohexene
CID 23463248
4-butyl-1,3-dimethylcyclohexene;methanol
CID 20561551
benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde
CID 175023077
2,4-dimethylcyclohex-3-ene-1-sulfinic acid
CID 163733260
(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 7373245
(3R,4S)-4-(dimethoxymethyl)-1,3-dimethylcyclohexene
CID 89444486
(1R,5R,6R)-3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 76966126
1,3-dimethyl-4-(trifluoromethyl)cyclohexene
CID 162565648
5-fluoro-1,3,4-trimethylcycloheptene
CID 146579921
(1R,5R,6S)-3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 76966124

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde?
The IUPAC name of 2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde (CID 150569114) is 2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde.
What is the SMILES notation for 2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde?
The canonical SMILES for 2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde is CC1=CC(C)C(COCC=O)CC1.
What is the InChIKey of 2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde?
The InChIKey is ILLSUWVJJNUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-9-3-4-11(10(2)7-9)8-13-6-5-12/h5,7,10-11H,3-4,6,8H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde?
2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde has a molecular weight of 182.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde is sourced from PubChem (CID 150569114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).