butan-1-ol;4-hydroxybutyl acetate

C10H22O4 — CID 141004053

IUPACbutan-1-ol;4-hydroxybutyl acetate
SMILESCC(=O)OCCCCO.CCCCO
InChIInChI=1S/C6H12O3.C4H10O/c1-6(8)9-5-3-2-4-7;1-2-3-4-5/h7H,2-5H2,1H3;5H,2-4H2,1H3
InChIKeyYNOPDZXYMWNYOB-UHFFFAOYSA-N
MW206.28 g/mol
LogP1.10
Rot. Bonds6

About butan-1-ol;4-hydroxybutyl acetate

butan-1-ol;4-hydroxybutyl acetate (PubChem CID 141004053) has the molecular formula C10H22O4 and a molecular weight of 206.28 g/mol. Its IUPAC name is butan-1-ol;4-hydroxybutyl acetate.

Molecular Properties

Compound Namebutan-1-ol;4-hydroxybutyl acetate
PubChem CID141004053
Molecular FormulaC10H22O4
Molecular Weight206.28 g/mol
Exact Mass206.15
IUPAC Namebutan-1-ol;4-hydroxybutyl acetate
SMILESCC(=O)OCCCCO.CCCCO
InChIInChI=1S/C6H12O3.C4H10O/c1-6(8)9-5-3-2-4-7;1-2-3-4-5/h7H,2-5H2,1H3;5H,2-4H2,1H3
InChIKeyYNOPDZXYMWNYOB-UHFFFAOYSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecan-1-ol;pentyl acetate
CID 174729333
butane-1,4-diol;butyl acetate
CID 87703873
copper;4-hydroxybutyl acetate
CID 174883849
4-hydroxybutyl acetate;1-propoxypropane
CID 87513978
ethanol;hexadecyl acetate
CID 87919670
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
magnesium;hydride;pentyl acetate
CID 174803356
CID 162323537
CID 162323537
CID 159701402
CID 159701402
CID 159328585
CID 159328585
CID 87429945
CID 87429945

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;4-hydroxybutyl acetate?
The IUPAC name of butan-1-ol;4-hydroxybutyl acetate (CID 141004053) is butan-1-ol;4-hydroxybutyl acetate.
What is the SMILES notation for butan-1-ol;4-hydroxybutyl acetate?
The canonical SMILES for butan-1-ol;4-hydroxybutyl acetate is CC(=O)OCCCCO.CCCCO.
What is the InChIKey of butan-1-ol;4-hydroxybutyl acetate?
The InChIKey is YNOPDZXYMWNYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C4H10O/c1-6(8)9-5-3-2-4-7;1-2-3-4-5/h7H,2-5H2,1H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;4-hydroxybutyl acetate?
butan-1-ol;4-hydroxybutyl acetate has a molecular weight of 206.28 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;4-hydroxybutyl acetate is sourced from PubChem (CID 141004053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).