2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde

C11H12O2 — CID 143309985

IUPAC2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde
SMILESO=CC1C=CC=C2CCCOC2=C1
InChIInChI=1S/C11H12O2/c12-8-9-3-1-4-10-5-2-6-13-11(10)7-9/h1,3-4,7-9H,2,5-6H2
InChIKeyUWCCFMQUVWHBLT-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.99
Rot. Bonds1

About 2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde

2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde (PubChem CID 143309985) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde.

Molecular Properties

Compound Name2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde
PubChem CID143309985
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde
SMILESO=CC1C=CC=C2CCCOC2=C1
InChIInChI=1S/C11H12O2/c12-8-9-3-1-4-10-5-2-6-13-11(10)7-9/h1,3-4,7-9H,2,5-6H2
InChIKeyUWCCFMQUVWHBLT-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.99
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

2-(5-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde
CID 87135812
2-(6-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde
CID 87541323
4-Ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
CID 88672005
2-Prop-2-enoxycyclohexa-1,5-diene-1-carbaldehyde
CID 89093142
2,3,4,8-Tetrahydrocyclohepta[b]pyran
CID 130349834
3-(2H-pyran-3-yl)propanal
CID 140707983
8-Methyl-2,3,4,8-tetrahydrocyclohepta[b]pyran
CID 142860148
Ethane;8-methyl-2,3,4,8-tetrahydrocyclohepta[b]pyran
CID 143137863
4-[(2E,4Z)-2-ethyl-5-prop-1-en-2-ylocta-2,4-dienoxy]cyclohepta-2,4,6-triene-1-carbaldehyde
CID 143859011
2,3,4,6-Tetrahydrocyclopenta[b]pyran-7-carbaldehyde
CID 130026549
2,3,4,6-Tetrahydrocyclohepta[b]pyran
CID 168184079

Frequently Asked Questions

What is the IUPAC name of 2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde?
The IUPAC name of 2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde (CID 143309985) is 2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde.
What is the SMILES notation for 2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde?
The canonical SMILES for 2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde is O=CC1C=CC=C2CCCOC2=C1.
What is the InChIKey of 2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde?
The InChIKey is UWCCFMQUVWHBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-8-9-3-1-4-10-5-2-6-13-11(10)7-9/h1,3-4,7-9H,2,5-6H2.
What are the key properties of 2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde?
2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde has a molecular weight of 176.22 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,8-tetrahydrocyclohepta[b]pyran-8-carbaldehyde is sourced from PubChem (CID 143309985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).