5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde

C16H18O2 — CID 13396347

IUPAC5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde
SMILESCC(C)(C)OC1=CC=C(C=O)C2=CC=CC=C1C2
InChIInChI=1S/C16H18O2/c1-16(2,3)18-15-9-8-14(11-17)12-6-4-5-7-13(15)10-12/h4-9,11H,10H2,1-3H3
InChIKeyANFMCKWLPFHJOZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.64
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde

5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde (PubChem CID 13396347) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde
PubChem CID13396347
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde
SMILESCC(C)(C)OC1=CC=C(C=O)C2=CC=CC=C1C2
InChIInChI=1S/C16H18O2/c1-16(2,3)18-15-9-8-14(11-17)12-6-4-5-7-13(15)10-12/h4-9,11H,10H2,1-3H3
InChIKeyANFMCKWLPFHJOZ-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.64
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

5-methoxybicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde
CID 13396353
bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2,5-dicarbaldehyde
CID 13495838
1,1\'-Ferrocenedicarboxaldehyde
CID 11770601
6-[(2-methylpropan-2-yl)oxy]pyridine-2-carbaldehyde
CID 2761008
3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde
CID 129155644
4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde
CID 144775934
6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 22726424
tert-butyl 3-formyl-1H-indene-1-carboxylate
CID 82254397
1-buta-1,3-dienyl-4-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene
CID 20782079
3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde
CID 86040616
25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 101214051
4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde
CID 175397157

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde (CID 13396347) is 5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde is CC(C)(C)OC1=CC=C(C=O)C2=CC=CC=C1C2.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde?
The InChIKey is ANFMCKWLPFHJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-16(2,3)18-15-9-8-14(11-17)12-6-4-5-7-13(15)10-12/h4-9,11H,10H2,1-3H3.
What are the key properties of 5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde?
5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde has a molecular weight of 242.32 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxy]bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbaldehyde is sourced from PubChem (CID 13396347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).