1,1,3,3-tetrabutoxypropan-2-one

C19H38O5 — CID 546234

IUPAC1,1,3,3-tetrabutoxypropan-2-one
SMILESCCCCOC(OCCCC)C(=O)C(OCCCC)OCCCC
InChIInChI=1S/C19H38O5/c1-5-9-13-21-18(22-14-10-6-2)17(20)19(23-15-11-7-3)24-16-12-8-4/h18-19H,5-16H2,1-4H3
InChIKeyYWNCVUCDRFNRGC-UHFFFAOYSA-N
MW346.51 g/mol
LogP4.47
Rot. Bonds18

About 1,1,3,3-tetrabutoxypropan-2-one

1,1,3,3-tetrabutoxypropan-2-one (PubChem CID 546234) has the molecular formula C19H38O5 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1,1,3,3-tetrabutoxypropan-2-one.

Molecular Properties

Compound Name1,1,3,3-tetrabutoxypropan-2-one
PubChem CID546234
Molecular FormulaC19H38O5
Molecular Weight346.51 g/mol
Exact Mass346.27
IUPAC Name1,1,3,3-tetrabutoxypropan-2-one
SMILESCCCCOC(OCCCC)C(=O)C(OCCCC)OCCCC
InChIInChI=1S/C19H38O5/c1-5-9-13-21-18(22-14-10-6-2)17(20)19(23-15-11-7-3)24-16-12-8-4/h18-19H,5-16H2,1-4H3
InChIKeyYWNCVUCDRFNRGC-UHFFFAOYSA-N
XLogP4.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-acetyl-4,4-dibutoxy-3-oxobutanoic acid
CID 150375391
1,1-dibutoxypentane-2,4-dione
CID 57169461
butyl 2,2-dipropoxyacetate
CID 139936531
tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)
CID 172997683
(4S)-2-methyl-4-pentoxyheptan-3-one
CID 176614689
(2S)-2-butoxy-3-methylbutanoic acid
CID 88938476
1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
CID 87357285
sodium 2-butoxypropanoate
CID 141029680
2-ethoxy-2-undecoxyacetic acid
CID 122610994
2-ethoxy-2-octoxyacetic acid
CID 122612440
(2R,3S)-3-butoxy-2-methylbutanoyl chloride
CID 57059107
2-butoxy-3-hydroxybutanoic acid
CID 57027353

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetrabutoxypropan-2-one?
The IUPAC name of 1,1,3,3-tetrabutoxypropan-2-one (CID 546234) is 1,1,3,3-tetrabutoxypropan-2-one.
What is the SMILES notation for 1,1,3,3-tetrabutoxypropan-2-one?
The canonical SMILES for 1,1,3,3-tetrabutoxypropan-2-one is CCCCOC(OCCCC)C(=O)C(OCCCC)OCCCC.
What is the InChIKey of 1,1,3,3-tetrabutoxypropan-2-one?
The InChIKey is YWNCVUCDRFNRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O5/c1-5-9-13-21-18(22-14-10-6-2)17(20)19(23-15-11-7-3)24-16-12-8-4/h18-19H,5-16H2,1-4H3.
What are the key properties of 1,1,3,3-tetrabutoxypropan-2-one?
1,1,3,3-tetrabutoxypropan-2-one has a molecular weight of 346.51 g/mol, XLogP of 4.47, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrabutoxypropan-2-one is sourced from PubChem (CID 546234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).