1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene

C18H28 — CID 22256271

IUPAC1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene
SMILESC1=CC2CCC3C4CCCCC4CCC3C2CC1
InChIInChI=1S/C18H28/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1,5,13-18H,2-4,6-12H2
InChIKeyMICCPPZAXCOBQU-UHFFFAOYSA-N
MW244.42 g/mol
LogP5.20
Rot. Bonds

About 1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene

1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene (PubChem CID 22256271) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is 1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene.

Molecular Properties

Compound Name1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene
PubChem CID22256271
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Name1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene
SMILESC1=CC2CCC3C4CCCCC4CCC3C2CC1
InChIInChI=1S/C18H28/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1,5,13-18H,2-4,6-12H2
InChIKeyMICCPPZAXCOBQU-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.20
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 1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene?
The IUPAC name of 1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene (CID 22256271) is 1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene.
What is the SMILES notation for 1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene?
The canonical SMILES for 1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene is C1=CC2CCC3C4CCCCC4CCC3C2CC1.
What is the InChIKey of 1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene?
The InChIKey is MICCPPZAXCOBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1,5,13-18H,2-4,6-12H2.
What are the key properties of 1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene?
1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene has a molecular weight of 244.42 g/mol, XLogP of 5.20, 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,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydrochrysene is sourced from PubChem (CID 22256271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).