(2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde

C11H16O — CID 6441775

IUPAC(2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde
SMILESCC1(C)/C(=C/C=O)C2CCC1C2
InChIInChI=1S/C11H16O/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h5-6,8-9H,3-4,7H2,1-2H3/b10-5+
InChIKeyCSUCBYYLYMFEFB-BJMVGYQFSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds1

About (2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde

(2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde (PubChem CID 6441775) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde.

Molecular Properties

Compound Name(2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde
PubChem CID6441775
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde
SMILESCC1(C)/C(=C/C=O)C2CCC1C2
InChIInChI=1S/C11H16O/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h5-6,8-9H,3-4,7H2,1-2H3/b10-5+
InChIKeyCSUCBYYLYMFEFB-BJMVGYQFSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.57
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
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
(E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal
CID 163049815
4(15),7(11)-Oppositadien-12-al
CID 10704063
2-(4-Tert-butylcyclohexylidene)acetaldehyde
CID 10012530

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde?
The IUPAC name of (2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde (CID 6441775) is (2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde.
What is the SMILES notation for (2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde?
The canonical SMILES for (2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde is CC1(C)/C(=C/C=O)C2CCC1C2.
What is the InChIKey of (2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde?
The InChIKey is CSUCBYYLYMFEFB-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H16O/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h5-6,8-9H,3-4,7H2,1-2H3/b10-5+.
What are the key properties of (2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde?
(2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde has a molecular weight of 164.25 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)acetaldehyde is sourced from PubChem (CID 6441775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).