3,3-dipentoxybutan-2-one

C14H28O3 — CID 163406006

IUPAC3,3-dipentoxybutan-2-one
SMILESCCCCCOC(C)(OCCCCC)C(C)=O
InChIInChI=1S/C14H28O3/c1-5-7-9-11-16-14(4,13(3)15)17-12-10-8-6-2/h5-12H2,1-4H3
InChIKeyRWMIOBPJMLOPPB-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.71
Rot. Bonds11

About 3,3-dipentoxybutan-2-one

3,3-dipentoxybutan-2-one (PubChem CID 163406006) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 3,3-dipentoxybutan-2-one.

Molecular Properties

Compound Name3,3-dipentoxybutan-2-one
PubChem CID163406006
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name3,3-dipentoxybutan-2-one
SMILESCCCCCOC(C)(OCCCCC)C(C)=O
InChIInChI=1S/C14H28O3/c1-5-7-9-11-16-14(4,13(3)15)17-12-10-8-6-2/h5-12H2,1-4H3
InChIKeyRWMIOBPJMLOPPB-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-didecoxypropanoic acid
CID 101272673
3-hexoxy-3-methylbutan-2-one
CID 164846460
propan-2-yl 2,2-didodecoxypropanoate
CID 20559771
2-hexoxy-2-methylpropanoic acid
CID 114989010
2-pentoxypropan-2-yl carbamate
CID 174974259
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-heptoxy-2-methylbutanoic acid
CID 19807820
acetic acid;pentylmercury
CID 88743685
2-dodecoxypropan-2-yl 2-methylprop-2-enoate
CID 139797914
azane;2-dodecoxypropan-2-ol
CID 87960511
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2-hexoxy-2-methylbutanamide
CID 175435377

Frequently Asked Questions

What is the IUPAC name of 3,3-dipentoxybutan-2-one?
The IUPAC name of 3,3-dipentoxybutan-2-one (CID 163406006) is 3,3-dipentoxybutan-2-one.
What is the SMILES notation for 3,3-dipentoxybutan-2-one?
The canonical SMILES for 3,3-dipentoxybutan-2-one is CCCCCOC(C)(OCCCCC)C(C)=O.
What is the InChIKey of 3,3-dipentoxybutan-2-one?
The InChIKey is RWMIOBPJMLOPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-5-7-9-11-16-14(4,13(3)15)17-12-10-8-6-2/h5-12H2,1-4H3.
What are the key properties of 3,3-dipentoxybutan-2-one?
3,3-dipentoxybutan-2-one has a molecular weight of 244.37 g/mol, XLogP of 3.71, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dipentoxybutan-2-one is sourced from PubChem (CID 163406006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).