5-(1-tert-butylcyclopropyl)pentyl acetate

C14H26O2 — CID 138647470

IUPAC5-(1-tert-butylcyclopropyl)pentyl acetate
SMILESCC(=O)OCCCCCC1(C(C)(C)C)CC1
InChIInChI=1S/C14H26O2/c1-12(15)16-11-7-5-6-8-14(9-10-14)13(2,3)4/h5-11H2,1-4H3
InChIKeyYLDFQGMBDIOJMK-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.94
Rot. Bonds6

About 5-(1-tert-butylcyclopropyl)pentyl acetate

5-(1-tert-butylcyclopropyl)pentyl acetate (PubChem CID 138647470) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 5-(1-tert-butylcyclopropyl)pentyl acetate.

Molecular Properties

Compound Name5-(1-tert-butylcyclopropyl)pentyl acetate
PubChem CID138647470
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name5-(1-tert-butylcyclopropyl)pentyl acetate
SMILESCC(=O)OCCCCCC1(C(C)(C)C)CC1
InChIInChI=1S/C14H26O2/c1-12(15)16-11-7-5-6-8-14(9-10-14)13(2,3)4/h5-11H2,1-4H3
InChIKeyYLDFQGMBDIOJMK-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

11-acetyloxyundecyl acetate
CID 87784419
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
[(6R)-6,7,7-trimethyloctyl] acetate
CID 138647380
8-sulfanyloctyl acetate
CID 19068319
alumane;hexyl acetate
CID 174832794
11-sulfanylundecyl acetate
CID 101045220
CID 162323537
CID 162323537
azane;tetradecyl acetate
CID 87432458
8-chlorooctyl acetate
CID 527879
7-[tert-butyl(dimethyl)silyl]oxyheptyl acetate
CID 102305322
13-acetyloxytridecanoic acid
CID 10084643
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567

Frequently Asked Questions

What is the IUPAC name of 5-(1-tert-butylcyclopropyl)pentyl acetate?
The IUPAC name of 5-(1-tert-butylcyclopropyl)pentyl acetate (CID 138647470) is 5-(1-tert-butylcyclopropyl)pentyl acetate.
What is the SMILES notation for 5-(1-tert-butylcyclopropyl)pentyl acetate?
The canonical SMILES for 5-(1-tert-butylcyclopropyl)pentyl acetate is CC(=O)OCCCCCC1(C(C)(C)C)CC1.
What is the InChIKey of 5-(1-tert-butylcyclopropyl)pentyl acetate?
The InChIKey is YLDFQGMBDIOJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-12(15)16-11-7-5-6-8-14(9-10-14)13(2,3)4/h5-11H2,1-4H3.
What are the key properties of 5-(1-tert-butylcyclopropyl)pentyl acetate?
5-(1-tert-butylcyclopropyl)pentyl acetate has a molecular weight of 226.36 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-tert-butylcyclopropyl)pentyl acetate is sourced from PubChem (CID 138647470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).