5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal

C15H22O — CID 53438990

IUPAC5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal
SMILESCC(C=O)=CCCC1(C)C2CC3C(C2)C31C
InChIInChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3
InChIKeySHEUEEZGXLCROM-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.59
Rot. Bonds4

About 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal

5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal (PubChem CID 53438990) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal.

Molecular Properties

Compound Name5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal
PubChem CID53438990
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal
SMILESCC(C=O)=CCCC1(C)C2CC3C(C2)C31C
InChIInChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3
InChIKeySHEUEEZGXLCROM-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

beta-Santalal
CID 101449606
alpha-Santalal
CID 5321103
(E)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enal
CID 14059044
2-Methyl-5-(2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl)pent-2-enal
CID 71351634
(Z)-2-methyl-5-[(1R,2S,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enal
CID 154495929
(E)-2-methyl-5-[(1R,2R,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enal
CID 163021376
(2E)-2-Methyl-5-[(1R,2S,4S)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-enal
CID 163021377
(2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde
CID 6441775
(E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-enal
CID 14059045
(E)-3-[(1S,2S,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]prop-2-enal
CID 44463912
(2E)-5-[(1R,2R,3R,6S)-2,3-Dimethyltricyclo[2.2.1.0~2,6~]heptan-3-yl]-2-methylpent-2-enal
CID 95359684
alpha-Santalone
CID 162952798

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal?
The IUPAC name of 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal (CID 53438990) is 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal.
What is the SMILES notation for 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal?
The canonical SMILES for 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal is CC(C=O)=CCCC1(C)C2CC3C(C2)C31C.
What is the InChIKey of 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal?
The InChIKey is SHEUEEZGXLCROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3.
What are the key properties of 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal?
5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal has a molecular weight of 218.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enal is sourced from PubChem (CID 53438990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).