1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene

C22H30 — CID 91354635

IUPAC1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene
SMILESC1=CC2=C3CCCCC3CCC2C2CCC3CCCCC3=C12
InChIInChI=1S/C22H30/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h13-16,21-22H,1-12H2
InChIKeyMESXSYSFJOMNMI-UHFFFAOYSA-N
MW294.48 g/mol
LogP6.35
Rot. Bonds

About 1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene

1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene (PubChem CID 91354635) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene
PubChem CID91354635
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene
SMILESC1=CC2=C3CCCCC3CCC2C2CCC3CCCCC3=C12
InChIInChI=1S/C22H30/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h13-16,21-22H,1-12H2
InChIKeyMESXSYSFJOMNMI-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene?
The IUPAC name of 1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene (CID 91354635) is 1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene.
What is the SMILES notation for 1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene?
The canonical SMILES for 1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene is C1=CC2=C3CCCCC3CCC2C2CCC3CCCCC3=C12.
What is the InChIKey of 1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene?
The InChIKey is MESXSYSFJOMNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h13-16,21-22H,1-12H2.
What are the key properties of 1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene?
1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene has a molecular weight of 294.48 g/mol, XLogP of 6.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12-hexadecahydropicene is sourced from PubChem (CID 91354635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).