2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol

C15H32O6 — CID 87566742

IUPAC2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol
SMILESCCCCOC(C)C(=O)O.OCCCCOCCCCO
InChIInChI=1S/C8H18O3.C7H14O3/c9-5-1-3-7-11-8-4-2-6-10;1-3-4-5-10-6(2)7(8)9/h9-10H,1-8H2;6H,3-5H2,1-2H3,(H,8,9)
InChIKeyXPOWUJOGBXIKKS-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.82
Rot. Bonds13

About 2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol

2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol (PubChem CID 87566742) has the molecular formula C15H32O6 and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol.

Molecular Properties

Compound Name2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol
PubChem CID87566742
Molecular FormulaC15H32O6
Molecular Weight308.41 g/mol
Exact Mass308.22
IUPAC Name2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol
SMILESCCCCOC(C)C(=O)O.OCCCCOCCCCO
InChIInChI=1S/C8H18O3.C7H14O3/c9-5-1-3-7-11-8-4-2-6-10;1-3-4-5-10-6(2)7(8)9/h9-10H,1-8H2;6H,3-5H2,1-2H3,(H,8,9)
InChIKeyXPOWUJOGBXIKKS-UHFFFAOYSA-N
XLogP1.82
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-heptoxypropanoic acid
CID 22301798
2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
CID 87565763
acetic acid;butane-1,4-diol;1-butoxybutane
CID 87650498
acetic acid;3-butoxypropan-1-ol
CID 71441465
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
4-(4-propan-2-yloxybutoxy)butan-1-ol
CID 19930592
3-(2-butoxyethoxy)butan-2-one
CID 43800225
5-octoxypentan-1-ol
CID 22407981
9-nonoxynonan-1-ol
CID 57318642
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744
2-butoxybutanedioic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87566877
1-butoxybutane;3-butoxypropan-1-ol
CID 174728954

Frequently Asked Questions

What is the IUPAC name of 2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol?
The IUPAC name of 2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol (CID 87566742) is 2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol.
What is the SMILES notation for 2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol?
The canonical SMILES for 2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol is CCCCOC(C)C(=O)O.OCCCCOCCCCO.
What is the InChIKey of 2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol?
The InChIKey is XPOWUJOGBXIKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3.C7H14O3/c9-5-1-3-7-11-8-4-2-6-10;1-3-4-5-10-6(2)7(8)9/h9-10H,1-8H2;6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol?
2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol has a molecular weight of 308.41 g/mol, XLogP of 1.82, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol is sourced from PubChem (CID 87566742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).