ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate

C19H40O2 — CID 144560123

IUPACethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate
SMILESCC.CC.CC(C)(C)CC(C)(C)C(=O)OC1(C)CCCC1
InChIInChI=1S/C15H28O2.2C2H6/c1-13(2,3)11-14(4,5)12(16)17-15(6)9-7-8-10-15;2*1-2/h7-11H2,1-6H3;2*1-2H3
InChIKeyPAYINCRSRFETMS-UHFFFAOYSA-N
MW300.53 g/mol
LogP6.38
Rot. Bonds3

About ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate

ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate (PubChem CID 144560123) has the molecular formula C19H40O2 and a molecular weight of 300.53 g/mol. Its IUPAC name is ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate.

Molecular Properties

Compound Nameethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate
PubChem CID144560123
Molecular FormulaC19H40O2
Molecular Weight300.53 g/mol
Exact Mass300.30
IUPAC Nameethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate
SMILESCC.CC.CC(C)(C)CC(C)(C)C(=O)OC1(C)CCCC1
InChIInChI=1S/C15H28O2.2C2H6/c1-13(2,3)11-14(4,5)12(16)17-15(6)9-7-8-10-15;2*1-2/h7-11H2,1-6H3;2*1-2H3
InChIKeyPAYINCRSRFETMS-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate?
The IUPAC name of ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate (CID 144560123) is ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate.
What is the SMILES notation for ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate?
The canonical SMILES for ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate is CC.CC.CC(C)(C)CC(C)(C)C(=O)OC1(C)CCCC1.
What is the InChIKey of ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate?
The InChIKey is PAYINCRSRFETMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2.2C2H6/c1-13(2,3)11-14(4,5)12(16)17-15(6)9-7-8-10-15;2*1-2/h7-11H2,1-6H3;2*1-2H3.
What are the key properties of ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate?
ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate has a molecular weight of 300.53 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 144560123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).