2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde

C12H18O — CID 146512478

IUPAC2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde
SMILESC=C(C)C1CCC(C)=CC1CC=O
InChIInChI=1S/C12H18O/c1-9(2)12-5-4-10(3)8-11(12)6-7-13/h7-8,11-12H,1,4-6H2,2-3H3
InChIKeyXEDHONGDKBHMRB-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.12
Rot. Bonds3

About 2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde

2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde (PubChem CID 146512478) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde
PubChem CID146512478
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde
SMILESC=C(C)C1CCC(C)=CC1CC=O
InChIInChI=1S/C12H18O/c1-9(2)12-5-4-10(3)8-11(12)6-7-13/h7-8,11-12H,1,4-6H2,2-3H3
InChIKeyXEDHONGDKBHMRB-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.12
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-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
CID 146512482
(4R)-1,3-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 167459403
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155605936
1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene
CID 164823241
2-methyl-2-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoic acid
CID 11586606
5-[2-(4-hydroxyphenyl)ethyl]-2-[(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]benzene-1,3-diol
CID 168846472
(Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol
CID 155322270
(2E,4E)-4-(1-ethylpyrazol-4-yl)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]hepta-2,4-dien-6-yn-2-ol
CID 174182807
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155318975
(E)-4-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)pent-2-ene-2,4-diol
CID 146332786
(1R)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene;methane
CID 143590752

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde?
The IUPAC name of 2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde (CID 146512478) is 2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde?
The canonical SMILES for 2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde is C=C(C)C1CCC(C)=CC1CC=O.
What is the InChIKey of 2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde?
The InChIKey is XEDHONGDKBHMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9(2)12-5-4-10(3)8-11(12)6-7-13/h7-8,11-12H,1,4-6H2,2-3H3.
What are the key properties of 2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde?
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde has a molecular weight of 178.27 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde is sourced from PubChem (CID 146512478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).