2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid

C18H32O4 — CID 20679931

IUPAC2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC1(C)CCCCCC1)C(=O)O
InChIInChI=1S/C18H32O4/c1-6-17(4,14(19)20)13-16(2,3)15(21)22-18(5)11-9-7-8-10-12-18/h6-13H2,1-5H3,(H,19,20)
InChIKeySUIOFMLSQVLZOC-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.56
Rot. Bonds6

About 2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid

2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid (PubChem CID 20679931) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid
PubChem CID20679931
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC1(C)CCCCCC1)C(=O)O
InChIInChI=1S/C18H32O4/c1-6-17(4,14(19)20)13-16(2,3)15(21)22-18(5)11-9-7-8-10-12-18/h6-13H2,1-5H3,(H,19,20)
InChIKeySUIOFMLSQVLZOC-UHFFFAOYSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid?
The IUPAC name of 2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid (CID 20679931) is 2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid.
What is the SMILES notation for 2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid?
The canonical SMILES for 2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid is CCC(C)(CC(C)(C)C(=O)OC1(C)CCCCCC1)C(=O)O.
What is the InChIKey of 2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid?
The InChIKey is SUIOFMLSQVLZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-17(4,14(19)20)13-16(2,3)15(21)22-18(5)11-9-7-8-10-12-18/h6-13H2,1-5H3,(H,19,20).
What are the key properties of 2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid?
2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4,4-trimethyl-5-(1-methylcycloheptyl)oxy-5-oxopentanoic acid is sourced from PubChem (CID 20679931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).