acetic acid;butane-1,4-diol;1-butoxybutane

C14H32O5 — CID 87650498

IUPACacetic acid;butane-1,4-diol;1-butoxybutane
SMILESCC(=O)O.CCCCOCCCC.OCCCCO
InChIInChI=1S/C8H18O.C4H10O2.C2H4O2/c1-3-5-7-9-8-6-4-2;5-3-1-2-4-6;1-2(3)4/h3-8H2,1-2H3;5-6H,1-4H2;1H3,(H,3,4)
InChIKeySAEHBTDBRDMLJW-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.45
Rot. Bonds9

About acetic acid;butane-1,4-diol;1-butoxybutane

acetic acid;butane-1,4-diol;1-butoxybutane (PubChem CID 87650498) has the molecular formula C14H32O5 and a molecular weight of 280.40 g/mol. Its IUPAC name is acetic acid;butane-1,4-diol;1-butoxybutane.

Molecular Properties

Compound Nameacetic acid;butane-1,4-diol;1-butoxybutane
PubChem CID87650498
Molecular FormulaC14H32O5
Molecular Weight280.40 g/mol
Exact Mass280.22
IUPAC Nameacetic acid;butane-1,4-diol;1-butoxybutane
SMILESCC(=O)O.CCCCOCCCC.OCCCCO
InChIInChI=1S/C8H18O.C4H10O2.C2H4O2/c1-3-5-7-9-8-6-4-2;5-3-1-2-4-6;1-2(3)4/h3-8H2,1-2H3;5-6H,1-4H2;1H3,(H,3,4)
InChIKeySAEHBTDBRDMLJW-UHFFFAOYSA-N
XLogP2.45
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3-butoxypropan-1-ol
CID 71441465
acetic acid;1-butoxybutane
CID 22256220
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744
1-butoxybutane;3-butoxypropan-1-ol
CID 174728954
butan-1-ol;1-butoxybutane
CID 19700093
1-butoxybutane;propan-2-one
CID 18424800
butan-2-one;1-butoxybutane;ethane-1,2-diol
CID 174957040
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
5-octoxypentan-1-ol
CID 22407981
9-nonoxynonan-1-ol
CID 57318642
acetic acid;ethane-1,2-diol;1-propoxypropane
CID 87173369
2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol
CID 87566742

Frequently Asked Questions

What is the IUPAC name of acetic acid;butane-1,4-diol;1-butoxybutane?
The IUPAC name of acetic acid;butane-1,4-diol;1-butoxybutane (CID 87650498) is acetic acid;butane-1,4-diol;1-butoxybutane.
What is the SMILES notation for acetic acid;butane-1,4-diol;1-butoxybutane?
The canonical SMILES for acetic acid;butane-1,4-diol;1-butoxybutane is CC(=O)O.CCCCOCCCC.OCCCCO.
What is the InChIKey of acetic acid;butane-1,4-diol;1-butoxybutane?
The InChIKey is SAEHBTDBRDMLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H10O2.C2H4O2/c1-3-5-7-9-8-6-4-2;5-3-1-2-4-6;1-2(3)4/h3-8H2,1-2H3;5-6H,1-4H2;1H3,(H,3,4).
What are the key properties of acetic acid;butane-1,4-diol;1-butoxybutane?
acetic acid;butane-1,4-diol;1-butoxybutane has a molecular weight of 280.40 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butane-1,4-diol;1-butoxybutane is sourced from PubChem (CID 87650498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).