1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde

C13H22O — CID 89125684

IUPAC1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde
SMILESO=CC1CCCCCC2CCCCC12
InChIInChI=1S/C13H22O/c14-10-12-8-3-1-2-6-11-7-4-5-9-13(11)12/h10-13H,1-9H2
InChIKeyRVLYSJHQGOIIBY-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.57
Rot. Bonds1

About 1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde

1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde (PubChem CID 89125684) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde
PubChem CID89125684
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde
SMILESO=CC1CCCCCC2CCCCC12
InChIInChI=1S/C13H22O/c14-10-12-8-3-1-2-6-11-7-4-5-9-13(11)12/h10-13H,1-9H2
InChIKeyRVLYSJHQGOIIBY-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde (CID 89125684) is 1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde is O=CC1CCCCCC2CCCCC12.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde?
The InChIKey is RVLYSJHQGOIIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c14-10-12-8-3-1-2-6-11-7-4-5-9-13(11)12/h10-13H,1-9H2.
What are the key properties of 1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde?
1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde has a molecular weight of 194.32 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde is sourced from PubChem (CID 89125684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).