pentyl 3,3-dimethyl-5-propoxypentanoate

C15H30O3 — CID 153309901

IUPACpentyl 3,3-dimethyl-5-propoxypentanoate
SMILESCCCCCOC(=O)CC(C)(C)CCOCCC
InChIInChI=1S/C15H30O3/c1-5-7-8-11-18-14(16)13-15(3,4)9-12-17-10-6-2/h5-13H2,1-4H3
InChIKeyOHMWSPOYXLAZOZ-UHFFFAOYSA-N
MW258.40 g/mol
LogP3.95
Rot. Bonds11

About pentyl 3,3-dimethyl-5-propoxypentanoate

pentyl 3,3-dimethyl-5-propoxypentanoate (PubChem CID 153309901) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is pentyl 3,3-dimethyl-5-propoxypentanoate.

Molecular Properties

Compound Namepentyl 3,3-dimethyl-5-propoxypentanoate
PubChem CID153309901
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Namepentyl 3,3-dimethyl-5-propoxypentanoate
SMILESCCCCCOC(=O)CC(C)(C)CCOCCC
InChIInChI=1S/C15H30O3/c1-5-7-8-11-18-14(16)13-15(3,4)9-12-17-10-6-2/h5-13H2,1-4H3
InChIKeyOHMWSPOYXLAZOZ-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.95
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

propyl 3,3-dimethyl-5-propoxypentanoate
CID 153309922
pentyl 3-amino-3-methylbutanoate
CID 64701395
5,5-dimethyldecyl propanoate
CID 155717972
propyl 3-(3-octoxy-3-oxopropoxy)propanoate
CID 101454234
octyl 3,3,4-trimethylpentanoate
CID 174270900
dodecyl 3,3-bis(sulfanyl)pentadecanoate
CID 57162030
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
pentyl 4-amino-4-methylpentanoate
CID 62048190
octadecyl 4,4-dimethylpentanoate
CID 174604601
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
pentyl 6-amino-4,4-dimethylhexanoate
CID 65285428

Frequently Asked Questions

What is the IUPAC name of pentyl 3,3-dimethyl-5-propoxypentanoate?
The IUPAC name of pentyl 3,3-dimethyl-5-propoxypentanoate (CID 153309901) is pentyl 3,3-dimethyl-5-propoxypentanoate.
What is the SMILES notation for pentyl 3,3-dimethyl-5-propoxypentanoate?
The canonical SMILES for pentyl 3,3-dimethyl-5-propoxypentanoate is CCCCCOC(=O)CC(C)(C)CCOCCC.
What is the InChIKey of pentyl 3,3-dimethyl-5-propoxypentanoate?
The InChIKey is OHMWSPOYXLAZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3/c1-5-7-8-11-18-14(16)13-15(3,4)9-12-17-10-6-2/h5-13H2,1-4H3.
What are the key properties of pentyl 3,3-dimethyl-5-propoxypentanoate?
pentyl 3,3-dimethyl-5-propoxypentanoate has a molecular weight of 258.40 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3,3-dimethyl-5-propoxypentanoate is sourced from PubChem (CID 153309901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).