9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde

C14H14O2 — CID 175703736

IUPAC9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde
SMILESO=Cc1ccc2c(c1)C1C3CCC(C3)C1O2
InChIInChI=1S/C14H14O2/c15-7-8-1-4-12-11(5-8)13-9-2-3-10(6-9)14(13)16-12/h1,4-5,7,9-10,13-14H,2-3,6H2
InChIKeyPPCNMVSQUDOMHI-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.77
Rot. Bonds1

About 9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde

9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde (PubChem CID 175703736) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde.

Molecular Properties

Compound Name9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde
PubChem CID175703736
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde
SMILESO=Cc1ccc2c(c1)C1C3CCC(C3)C1O2
InChIInChI=1S/C14H14O2/c15-7-8-1-4-12-11(5-8)13-9-2-3-10(6-9)14(13)16-12/h1,4-5,7,9-10,13-14H,2-3,6H2
InChIKeyPPCNMVSQUDOMHI-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde?
The IUPAC name of 9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde (CID 175703736) is 9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde.
What is the SMILES notation for 9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde?
The canonical SMILES for 9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde is O=Cc1ccc2c(c1)C1C3CCC(C3)C1O2.
What is the InChIKey of 9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde?
The InChIKey is PPCNMVSQUDOMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c15-7-8-1-4-12-11(5-8)13-9-2-3-10(6-9)14(13)16-12/h1,4-5,7,9-10,13-14H,2-3,6H2.
What are the key properties of 9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde?
9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde has a molecular weight of 214.26 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-triene-5-carbaldehyde is sourced from PubChem (CID 175703736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).