13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane

C25H30 — CID 59689304

IUPAC13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane
SMILESC#CC12CC3C4CC56CC7CC8C9CC(C1)(C3C85)C(C)(C4C2)C6C9C7
InChIInChI=1S/C25H30/c1-3-23-7-17-16-8-24-6-12-4-13-15-9-25(11-23,20(17)19(13)24)22(2,18(16)10-23)21(24)14(15)5-12/h1,12-21H,4-11H2,2H3
InChIKeyYBFJGMGGBOJRIT-UHFFFAOYSA-N
MW330.52 g/mol
LogP4.99
Rot. Bonds

About 13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane

13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane (PubChem CID 59689304) has the molecular formula C25H30 and a molecular weight of 330.52 g/mol. Its IUPAC name is 13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane.

Molecular Properties

Compound Name13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane
PubChem CID59689304
Molecular FormulaC25H30
Molecular Weight330.52 g/mol
Exact Mass330.23
IUPAC Name13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane
SMILESC#CC12CC3C4CC56CC7CC8C9CC(C1)(C3C85)C(C)(C4C2)C6C9C7
InChIInChI=1S/C25H30/c1-3-23-7-17-16-8-24-6-12-4-13-15-9-25(11-23,20(17)19(13)24)22(2,18(16)10-23)21(24)14(15)5-12/h1,12-21H,4-11H2,2H3
InChIKeyYBFJGMGGBOJRIT-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane?
The IUPAC name of 13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane (CID 59689304) is 13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane.
What is the SMILES notation for 13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane?
The canonical SMILES for 13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane is C#CC12CC3C4CC56CC7CC8C9CC(C1)(C3C85)C(C)(C4C2)C6C9C7.
What is the InChIKey of 13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane?
The InChIKey is YBFJGMGGBOJRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30/c1-3-23-7-17-16-8-24-6-12-4-13-15-9-25(11-23,20(17)19(13)24)22(2,18(16)10-23)21(24)14(15)5-12/h1,12-21H,4-11H2,2H3.
What are the key properties of 13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane?
13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane has a molecular weight of 330.52 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethynyl-2-methylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane is sourced from PubChem (CID 59689304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).