5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde

C13H12O2 — CID 13396353

IUPAC5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde
SMILESCOC1=CC=C(C=O)C2=CC=CC=C1C2
InChIInChI=1S/C13H12O2/c1-15-13-7-6-12(9-14)10-4-2-3-5-11(13)8-10/h2-7,9H,8H2,1H3
InChIKeyRQHGFIOCPNJNJN-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.47
Rot. Bonds2

About 5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde

5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde (PubChem CID 13396353) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde.

Molecular Properties

Compound Name5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde
PubChem CID13396353
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde
SMILESCOC1=CC=C(C=O)C2=CC=CC=C1C2
InChIInChI=1S/C13H12O2/c1-15-13-7-6-12(9-14)10-4-2-3-5-11(13)8-10/h2-7,9H,8H2,1H3
InChIKeyRQHGFIOCPNJNJN-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2,5-dicarbaldehyde
CID 13495838
5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde
CID 13396347
5-chloro-1-methoxy-4H-indene
CID 57180280
1,1\'-Ferrocenedicarboxaldehyde
CID 11770601
5-[(4-methoxyphenyl)hydrazinylidene]cyclopenta-1,3-diene-1-carbaldehyde
CID 133083379
4-methoxycyclopent-4-ene-1,3-dione
CID 12695576
6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 22726424
(Z)-3-(3-ethyl-6-methoxy-2H-azepin-7-yl)prop-2-enal
CID 129076841
2-methoxycyclohexa-2,4-diene-1-thione
CID 21273364
2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde
CID 101141525
6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde
CID 164843046
7-methoxy-1H-indene-2-carbaldehyde
CID 13441475

Frequently Asked Questions

What is the IUPAC name of 5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde?
The IUPAC name of 5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde (CID 13396353) is 5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde.
What is the SMILES notation for 5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde?
The canonical SMILES for 5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde is COC1=CC=C(C=O)C2=CC=CC=C1C2.
What is the InChIKey of 5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde?
The InChIKey is RQHGFIOCPNJNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c1-15-13-7-6-12(9-14)10-4-2-3-5-11(13)8-10/h2-7,9H,8H2,1H3.
What are the key properties of 5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde?
5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde has a molecular weight of 200.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde is sourced from PubChem (CID 13396353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).