1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane

C23H38 — CID 90776358

IUPAC1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane
SMILESCCC12C(CCC(C)CC3CC34CC4C)CC1CC1C(C)CC12
InChIInChI=1S/C23H38/c1-5-23-17(10-18(23)11-20-15(3)9-21(20)23)7-6-14(2)8-19-13-22(19)12-16(22)4/h14-21H,5-13H2,1-4H3
InChIKeyDMUBMAVQAWMHEV-UHFFFAOYSA-N
MW314.56 g/mol
LogP6.55
Rot. Bonds6

About 1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane

1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane (PubChem CID 90776358) has the molecular formula C23H38 and a molecular weight of 314.56 g/mol. Its IUPAC name is 1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane.

Molecular Properties

Compound Name1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane
PubChem CID90776358
Molecular FormulaC23H38
Molecular Weight314.56 g/mol
Exact Mass314.30
IUPAC Name1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane
SMILESCCC12C(CCC(C)CC3CC34CC4C)CC1CC1C(C)CC12
InChIInChI=1S/C23H38/c1-5-23-17(10-18(23)11-20-15(3)9-21(20)23)7-6-14(2)8-19-13-22(19)12-16(22)4/h14-21H,5-13H2,1-4H3
InChIKeyDMUBMAVQAWMHEV-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane?
The IUPAC name of 1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane (CID 90776358) is 1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane.
What is the SMILES notation for 1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane?
The canonical SMILES for 1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane is CCC12C(CCC(C)CC3CC34CC4C)CC1CC1C(C)CC12.
What is the InChIKey of 1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane?
The InChIKey is DMUBMAVQAWMHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38/c1-5-23-17(10-18(23)11-20-15(3)9-21(20)23)7-6-14(2)8-19-13-22(19)12-16(22)4/h14-21H,5-13H2,1-4H3.
What are the key properties of 1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane?
1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane has a molecular weight of 314.56 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane is sourced from PubChem (CID 90776358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).