propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate

C18H34O3 — CID 177194464

IUPACpropyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate
SMILESCCCOC(=O)CC(C)C1CCC(OC(C)CC)CC1C
InChIInChI=1S/C18H34O3/c1-6-10-20-18(19)12-14(4)17-9-8-16(11-13(17)3)21-15(5)7-2/h13-17H,6-12H2,1-5H3
InChIKeyXKZOGLWBWGYCRO-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.59
Rot. Bonds8

About propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate

propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate (PubChem CID 177194464) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate.

Molecular Properties

Compound Namepropyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate
PubChem CID177194464
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Namepropyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate
SMILESCCCOC(=O)CC(C)C1CCC(OC(C)CC)CC1C
InChIInChI=1S/C18H34O3/c1-6-10-20-18(19)12-14(4)17-9-8-16(11-13(17)3)21-15(5)7-2/h13-17H,6-12H2,1-5H3
InChIKeyXKZOGLWBWGYCRO-UHFFFAOYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate?
The IUPAC name of propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate (CID 177194464) is propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate.
What is the SMILES notation for propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate?
The canonical SMILES for propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate is CCCOC(=O)CC(C)C1CCC(OC(C)CC)CC1C.
What is the InChIKey of propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate?
The InChIKey is XKZOGLWBWGYCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-6-10-20-18(19)12-14(4)17-9-8-16(11-13(17)3)21-15(5)7-2/h13-17H,6-12H2,1-5H3.
What are the key properties of propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate?
propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate has a molecular weight of 298.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-butan-2-yloxy-2-methylcyclohexyl)butanoate is sourced from PubChem (CID 177194464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).