13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane

C17H22 — CID 91398763

IUPAC13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane
SMILESCC12CC34CC5CC1C3C13CC(CC2C5C1)C34
InChIInChI=1S/C17H22/c1-15-7-17-4-8-2-12(15)14(17)16-5-9(13(16)17)3-11(15)10(8)6-16/h8-14H,2-7H2,1H3
InChIKeyPDUHXKRAPVWQOK-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.71
Rot. Bonds

About 13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane

13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane (PubChem CID 91398763) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane.

Molecular Properties

Compound Name13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane
PubChem CID91398763
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane
SMILESCC12CC34CC5CC1C3C13CC(CC2C5C1)C34
InChIInChI=1S/C17H22/c1-15-7-17-4-8-2-12(15)14(17)16-5-9(13(16)17)3-11(15)10(8)6-16/h8-14H,2-7H2,1H3
InChIKeyPDUHXKRAPVWQOK-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane?
The IUPAC name of 13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane (CID 91398763) is 13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane.
What is the SMILES notation for 13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane?
The canonical SMILES for 13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane is CC12CC34CC5CC1C3C13CC(CC2C5C1)C34.
What is the InChIKey of 13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane?
The InChIKey is PDUHXKRAPVWQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-15-7-17-4-8-2-12(15)14(17)16-5-9(13(16)17)3-11(15)10(8)6-16/h8-14H,2-7H2,1H3.
What are the key properties of 13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane?
13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane has a molecular weight of 226.36 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methylheptacyclo[6.6.1.11,5.02,8.03,13.06,12.010,15]hexadecane is sourced from PubChem (CID 91398763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).