propyl 3,3-dimethyl-5-propoxypentanoate

C13H26O3 — CID 153309922

IUPACpropyl 3,3-dimethyl-5-propoxypentanoate
SMILESCCCOCCC(C)(C)CC(=O)OCCC
InChIInChI=1S/C13H26O3/c1-5-8-15-10-7-13(3,4)11-12(14)16-9-6-2/h5-11H2,1-4H3
InChIKeyDNWPAXXUNZEKQW-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.17
Rot. Bonds9

About propyl 3,3-dimethyl-5-propoxypentanoate

propyl 3,3-dimethyl-5-propoxypentanoate (PubChem CID 153309922) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is propyl 3,3-dimethyl-5-propoxypentanoate.

Molecular Properties

Compound Namepropyl 3,3-dimethyl-5-propoxypentanoate
PubChem CID153309922
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namepropyl 3,3-dimethyl-5-propoxypentanoate
SMILESCCCOCCC(C)(C)CC(=O)OCCC
InChIInChI=1S/C13H26O3/c1-5-8-15-10-7-13(3,4)11-12(14)16-9-6-2/h5-11H2,1-4H3
InChIKeyDNWPAXXUNZEKQW-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 3,3-dimethyl-5-propoxypentanoate
CID 153309901
2,2-dimethyl-4-propoxybutan-1-amine
CID 65248577
propyl 3-methoxy-3-methylbutanoate
CID 103021036
propyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66001793
dipropyl 2-ethyl-2-methylbutanedioate
CID 57222519
2-[2-(2-propoxyethoxy)ethoxy]ethyl propanoate
CID 87832523
2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
CID 57202719
3,3-difluoro-1-propoxybutane
CID 118261285
methyl 2-(aminomethyl)-2-methyl-4-propoxybutanoate
CID 106487837
ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate
CID 159254679
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid
CID 22289675

Frequently Asked Questions

What is the IUPAC name of propyl 3,3-dimethyl-5-propoxypentanoate?
The IUPAC name of propyl 3,3-dimethyl-5-propoxypentanoate (CID 153309922) is propyl 3,3-dimethyl-5-propoxypentanoate.
What is the SMILES notation for propyl 3,3-dimethyl-5-propoxypentanoate?
The canonical SMILES for propyl 3,3-dimethyl-5-propoxypentanoate is CCCOCCC(C)(C)CC(=O)OCCC.
What is the InChIKey of propyl 3,3-dimethyl-5-propoxypentanoate?
The InChIKey is DNWPAXXUNZEKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-5-8-15-10-7-13(3,4)11-12(14)16-9-6-2/h5-11H2,1-4H3.
What are the key properties of propyl 3,3-dimethyl-5-propoxypentanoate?
propyl 3,3-dimethyl-5-propoxypentanoate has a molecular weight of 230.35 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,3-dimethyl-5-propoxypentanoate is sourced from PubChem (CID 153309922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).