2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde

C12H18O — CID 121014603

IUPAC2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde
SMILESC=CCC1(C)CCCC(C)=C1C=O
InChIInChI=1S/C12H18O/c1-4-7-12(3)8-5-6-10(2)11(12)9-13/h4,9H,1,5-8H2,2-3H3
InChIKeyIZLMCOREMQOTIJ-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.27
Rot. Bonds3

About 2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde

2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde (PubChem CID 121014603) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde
PubChem CID121014603
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde
SMILESC=CCC1(C)CCCC(C)=C1C=O
InChIInChI=1S/C12H18O/c1-4-7-12(3)8-5-6-10(2)11(12)9-13/h4,9H,1,5-8H2,2-3H3
InChIKeyIZLMCOREMQOTIJ-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
CID 11228964
3-methyl-3-prop-2-enylcyclohexane-1,2-dione
CID 13156859
1,3-dimethylcyclohex-2-ene-1,2-dicarbaldehyde
CID 14778498
(7S)-7-methyl-7-prop-2-enylcyclohept-2-en-1-one
CID 130643883
3-methyl-3-prop-2-enyloxepan-2-one
CID 174899339
3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one
CID 14525737
2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal
CID 175541609
(1E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 86310428
2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde
CID 118393067
(4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
CID 135020573
(2E,4E,6E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 15517576
2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde
CID 59086530

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde?
The IUPAC name of 2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde (CID 121014603) is 2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde?
The canonical SMILES for 2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde is C=CCC1(C)CCCC(C)=C1C=O.
What is the InChIKey of 2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde?
The InChIKey is IZLMCOREMQOTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-4-7-12(3)8-5-6-10(2)11(12)9-13/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde?
2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde has a molecular weight of 178.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 121014603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).