2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene

C13H24 — CID 54317631

IUPAC2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
SMILESC1CCCC2CCCCC2CCC1
InChIInChI=1S/C13H24/c1-2-4-8-12-10-6-7-11-13(12)9-5-3-1/h12-13H,1-11H2
InChIKeySPJATKXUANCLPN-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.54
Rot. Bonds

About 2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene

2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene (PubChem CID 54317631) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
PubChem CID54317631
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
SMILESC1CCCC2CCCCC2CCC1
InChIInChI=1S/C13H24/c1-2-4-8-12-10-6-7-11-13(12)9-5-3-1/h12-13H,1-11H2
InChIKeySPJATKXUANCLPN-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The IUPAC name of 2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene (CID 54317631) is 2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene.
What is the SMILES notation for 2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The canonical SMILES for 2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene is C1CCCC2CCCCC2CCC1.
What is the InChIKey of 2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The InChIKey is SPJATKXUANCLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-2-4-8-12-10-6-7-11-13(12)9-5-3-1/h12-13H,1-11H2.
What are the key properties of 2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene has a molecular weight of 180.33 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene is sourced from PubChem (CID 54317631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).