3-pentoxybutan-2-one

C9H18O2 — CID 43801294

IUPAC3-pentoxybutan-2-one
SMILESCCCCCOC(C)C(C)=O
InChIInChI=1S/C9H18O2/c1-4-5-6-7-11-9(3)8(2)10/h9H,4-7H2,1-3H3
InChIKeyRCKOJGGJHTVMMJ-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.17
Rot. Bonds6

About 3-pentoxybutan-2-one

3-pentoxybutan-2-one (PubChem CID 43801294) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-pentoxybutan-2-one.

Molecular Properties

Compound Name3-pentoxybutan-2-one
PubChem CID43801294
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-pentoxybutan-2-one
SMILESCCCCCOC(C)C(C)=O
InChIInChI=1S/C9H18O2/c1-4-5-6-7-11-9(3)8(2)10/h9H,4-7H2,1-3H3
InChIKeyRCKOJGGJHTVMMJ-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.17
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

2-pentoxypropanamide
CID 62900296
3-(2-butoxyethoxy)butan-2-one
CID 43800225
(2S)-2-heptoxypropanoic acid
CID 22301798
ethyl 2-nonoxypropanoate
CID 88680880
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
2-dodecoxy-4-hydroxyoctan-3-one
CID 88941366
3-methyl-4-pentoxypent-2-ene
CID 57157343
4-pentoxypentan-2-one
CID 64698356
tert-butyl 2-heptoxypropanoate
CID 66337184
4-heptoxypentan-2-one
CID 64698347
sodium 2-butoxypropanoate
CID 141029680

Frequently Asked Questions

What is the IUPAC name of 3-pentoxybutan-2-one?
The IUPAC name of 3-pentoxybutan-2-one (CID 43801294) is 3-pentoxybutan-2-one.
What is the SMILES notation for 3-pentoxybutan-2-one?
The canonical SMILES for 3-pentoxybutan-2-one is CCCCCOC(C)C(C)=O.
What is the InChIKey of 3-pentoxybutan-2-one?
The InChIKey is RCKOJGGJHTVMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-5-6-7-11-9(3)8(2)10/h9H,4-7H2,1-3H3.
What are the key properties of 3-pentoxybutan-2-one?
3-pentoxybutan-2-one has a molecular weight of 158.24 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxybutan-2-one is sourced from PubChem (CID 43801294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).