(7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate

C16H28O2 — CID 170114357

IUPAC(7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate
SMILESCCCC(=O)OC1(C)CC2CC(CC)CC(C2)C1
InChIInChI=1S/C16H28O2/c1-4-6-15(17)18-16(3)10-13-7-12(5-2)8-14(9-13)11-16/h12-14H,4-11H2,1-3H3
InChIKeyQVSLMUPYFNUPIF-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.32
Rot. Bonds4

About (7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate

(7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate (PubChem CID 170114357) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate.

Molecular Properties

Compound Name(7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate
PubChem CID170114357
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate
SMILESCCCC(=O)OC1(C)CC2CC(CC)CC(C2)C1
InChIInChI=1S/C16H28O2/c1-4-6-15(17)18-16(3)10-13-7-12(5-2)8-14(9-13)11-16/h12-14H,4-11H2,1-3H3
InChIKeyQVSLMUPYFNUPIF-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl)acetic acid
CID 166943694
3-ethylbicyclo[3.1.1]heptane
CID 59715790
(2-ethyl-1-adamantyl) 3-bromopropanoate
CID 91216266
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
1-(1-adamantyl)pentan-1-one
CID 526927
1-adamantyl 3-oxooctadecanoate
CID 175526867
(2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate
CID 58105957
N-(1-adamantyl)hexanamide
CID 4687392
[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate
CID 118563493
(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
CID 175603436
(2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate
CID 18002496
(2-methyl-2-adamantyl) 4-methoxybutanoate
CID 20625874

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate?
The IUPAC name of (7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate (CID 170114357) is (7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate.
What is the SMILES notation for (7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate?
The canonical SMILES for (7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate is CCCC(=O)OC1(C)CC2CC(CC)CC(C2)C1.
What is the InChIKey of (7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate?
The InChIKey is QVSLMUPYFNUPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-6-15(17)18-16(3)10-13-7-12(5-2)8-14(9-13)11-16/h12-14H,4-11H2,1-3H3.
What are the key properties of (7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate?
(7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate has a molecular weight of 252.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate is sourced from PubChem (CID 170114357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).