1-pentoxypropan-2-yl acetate

C10H20O3 — CID 87356806

IUPAC1-pentoxypropan-2-yl acetate
SMILESCCCCCOCC(C)OC(C)=O
InChIInChI=1S/C10H20O3/c1-4-5-6-7-12-8-9(2)13-10(3)11/h9H,4-8H2,1-3H3
InChIKeyJARAFYFHEFPUIB-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.14
Rot. Bonds7

About 1-pentoxypropan-2-yl acetate

1-pentoxypropan-2-yl acetate (PubChem CID 87356806) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-pentoxypropan-2-yl acetate.

Molecular Properties

Compound Name1-pentoxypropan-2-yl acetate
PubChem CID87356806
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name1-pentoxypropan-2-yl acetate
SMILESCCCCCOCC(C)OC(C)=O
InChIInChI=1S/C10H20O3/c1-4-5-6-7-12-8-9(2)13-10(3)11/h9H,4-8H2,1-3H3
InChIKeyJARAFYFHEFPUIB-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.14
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

1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate
CID 158191004
1-(3-methoxypropoxy)propan-2-yl acetate
CID 73357448
1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate
CID 159744680
1-(1-tetradecoxypropan-2-yloxy)propan-2-yl propanoate
CID 121494098
decyl 3-acetyloxybutanoate
CID 162352833
2-acetyloxypropyl hexanoate
CID 130305079
pentacosan-2-yl acetate
CID 173416941
1-methoxypropan-2-yl acetate;pentanoic acid
CID 175986355
1-propoxypropan-2-yl nonanoate
CID 91699050
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
1-pentoxypropan-2-yl 4-hydroxybenzoate
CID 14512064
1-pentoxypropan-2-yl formate
CID 54282831

Frequently Asked Questions

What is the IUPAC name of 1-pentoxypropan-2-yl acetate?
The IUPAC name of 1-pentoxypropan-2-yl acetate (CID 87356806) is 1-pentoxypropan-2-yl acetate.
What is the SMILES notation for 1-pentoxypropan-2-yl acetate?
The canonical SMILES for 1-pentoxypropan-2-yl acetate is CCCCCOCC(C)OC(C)=O.
What is the InChIKey of 1-pentoxypropan-2-yl acetate?
The InChIKey is JARAFYFHEFPUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-5-6-7-12-8-9(2)13-10(3)11/h9H,4-8H2,1-3H3.
What are the key properties of 1-pentoxypropan-2-yl acetate?
1-pentoxypropan-2-yl acetate has a molecular weight of 188.27 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxypropan-2-yl acetate is sourced from PubChem (CID 87356806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).