6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde

C19H30O — CID 87722061

IUPAC6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCC1C=CC(C)C(CC2C3CC(C=O)C(C3)C2C)C1C
InChIInChI=1S/C19H30O/c1-11-5-6-12(2)17(13(11)3)9-19-14(4)18-8-15(19)7-16(18)10-20/h5-6,10-19H,7-9H2,1-4H3
InChIKeyMICDDOKKWNHMGI-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.58
Rot. Bonds3

About 6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde

6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 87722061) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID87722061
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCC1C=CC(C)C(CC2C3CC(C=O)C(C3)C2C)C1C
InChIInChI=1S/C19H30O/c1-11-5-6-12(2)17(13(11)3)9-19-14(4)18-8-15(19)7-16(18)10-20/h5-6,10-19H,7-9H2,1-4H3
InChIKeyMICDDOKKWNHMGI-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.58
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

5-methyl-6-(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carbaldehyde
CID 122463235
(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
CID 130969396
2,3-dimethylcyclobutane-1-carbaldehyde
CID 54074602
(2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene
CID 134980109
(2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde
CID 87172258
4-methylcyclobut-2-ene-1-carbaldehyde
CID 91396249
(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
CID 11629689
(1R,5R,6S)-3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 76966124
(1R,5R,6R)-3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 76966126
trans-(1S,2R)-2-cyclohexylcyclopropane-1-carbaldehyde
CID 11423697
(1S,2R,3aR,4S,6aR)-1,2,4-trimethyl-1,2,3,3a,4,6a-hexahydropentalene
CID 162412469
4,5-diethyl-3,6-dimethylcyclohexene
CID 59982962

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of 6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde (CID 87722061) is 6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for 6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for 6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde is CC1C=CC(C)C(CC2C3CC(C=O)C(C3)C2C)C1C.
What is the InChIKey of 6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is MICDDOKKWNHMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-11-5-6-12(2)17(13(11)3)9-19-14(4)18-8-15(19)7-16(18)10-20/h5-6,10-19H,7-9H2,1-4H3.
What are the key properties of 6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde?
6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 274.45 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(2,5,6-trimethylcyclohex-3-en-1-yl)methyl]bicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 87722061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).