1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene

C16H24 — CID 612248

IUPAC1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene
SMILESC1CC2CCC3CCCC4CCC(C1)C2=C34
InChIInChI=1S/C16H24/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-14H,1-10H2
InChIKeyGHRTVTPXHFXING-UHFFFAOYSA-N
MW216.37 g/mol
LogP4.70
Rot. Bonds

About 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene

1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene (PubChem CID 612248) has the molecular formula C16H24 and a molecular weight of 216.37 g/mol. Its IUPAC name is 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene.

Molecular Properties

Compound Name1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene
PubChem CID612248
Molecular FormulaC16H24
Molecular Weight216.37 g/mol
Exact Mass216.19
IUPAC Name1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene
SMILESC1CC2CCC3CCCC4CCC(C1)C2=C34
InChIInChI=1S/C16H24/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-14H,1-10H2
InChIKeyGHRTVTPXHFXING-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene?
The IUPAC name of 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene (CID 612248) is 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene.
What is the SMILES notation for 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene?
The canonical SMILES for 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene is C1CC2CCC3CCCC4CCC(C1)C2=C34.
What is the InChIKey of 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene?
The InChIKey is GHRTVTPXHFXING-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-14H,1-10H2.
What are the key properties of 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene?
1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene has a molecular weight of 216.37 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecahydropyrene is sourced from PubChem (CID 612248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).