2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal

C15H22O — CID 123908863

IUPAC2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal
SMILESC=C1C2CCC(CCC=C(C)C=O)(C2)C1C
InChIInChI=1S/C15H22O/c1-11(10-16)5-4-7-15-8-6-14(9-15)12(2)13(15)3/h5,10,13-14H,2,4,6-9H2,1,3H3
InChIKeyUKRYGOUPKRFJLQ-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds4

About 2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal

2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal (PubChem CID 123908863) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal.

Molecular Properties

Compound Name2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal
PubChem CID123908863
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal
SMILESC=C1C2CCC(CCC=C(C)C=O)(C2)C1C
InChIInChI=1S/C15H22O/c1-11(10-16)5-4-7-15-8-6-14(9-15)12(2)13(15)3/h5,10,13-14H,2,4,6-9H2,1,3H3
InChIKeyUKRYGOUPKRFJLQ-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Valerenal
CID 6440942
(E)-3-((4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylacrylaldehyde
CID 12444654
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
Stellatic aldehyde
CID 102515251
5-(2,3-Dimethyltricyclo[2.2.1.0~2,6~]heptan-3-yl)-2-methylpent-2-enal
CID 53438990
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,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal
CID 162884223
(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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal?
The IUPAC name of 2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal (CID 123908863) is 2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal.
What is the SMILES notation for 2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal?
The canonical SMILES for 2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal is C=C1C2CCC(CCC=C(C)C=O)(C2)C1C.
What is the InChIKey of 2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal?
The InChIKey is UKRYGOUPKRFJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-11(10-16)5-4-7-15-8-6-14(9-15)12(2)13(15)3/h5,10,13-14H,2,4,6-9H2,1,3H3.
What are the key properties of 2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal?
2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal has a molecular weight of 218.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)pent-2-enal is sourced from PubChem (CID 123908863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).