butan-1-ol;propanedioic acid

C7H14O5 — CID 174602760

IUPACbutan-1-ol;propanedioic acid
SMILESCCCCO.O=C(O)CC(=O)O
InChIInChI=1S/C4H10O.C3H4O4/c1-2-3-4-5;4-2(5)1-3(6)7/h5H,2-4H2,1H3;1H2,(H,4,5)(H,6,7)
InChIKeyPSZVYRILWSUVNF-UHFFFAOYSA-N
MW178.18 g/mol
LogP0.32
Rot. Bonds4

About butan-1-ol;propanedioic acid

butan-1-ol;propanedioic acid (PubChem CID 174602760) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is butan-1-ol;propanedioic acid.

Molecular Properties

Compound Namebutan-1-ol;propanedioic acid
PubChem CID174602760
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Namebutan-1-ol;propanedioic acid
SMILESCCCCO.O=C(O)CC(=O)O
InChIInChI=1S/C4H10O.C3H4O4/c1-2-3-4-5;4-2(5)1-3(6)7/h5H,2-4H2,1H3;1H2,(H,4,5)(H,6,7)
InChIKeyPSZVYRILWSUVNF-UHFFFAOYSA-N
XLogP0.32
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 173180391
butan-1-ol;decanedioic acid
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butan-1-ol
CID 20532113
(1,2,3,4-13C4)butan-1-ol
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butan-1-ol;pentane-2,4-dione
CID 172713132
bis(butan-1-ol);hafnium;bis(propan-2-one)
CID 174752199
butan-1-ol;pentane-2,4-dione;zirconium
CID 157243512
bis(butan-1-ol);bis(pentane-2,4-dione);titanium
CID 160583773
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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;propanedioic acid?
The IUPAC name of butan-1-ol;propanedioic acid (CID 174602760) is butan-1-ol;propanedioic acid.
What is the SMILES notation for butan-1-ol;propanedioic acid?
The canonical SMILES for butan-1-ol;propanedioic acid is CCCCO.O=C(O)CC(=O)O.
What is the InChIKey of butan-1-ol;propanedioic acid?
The InChIKey is PSZVYRILWSUVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C3H4O4/c1-2-3-4-5;4-2(5)1-3(6)7/h5H,2-4H2,1H3;1H2,(H,4,5)(H,6,7).
What are the key properties of butan-1-ol;propanedioic acid?
butan-1-ol;propanedioic acid has a molecular weight of 178.18 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;propanedioic acid is sourced from PubChem (CID 174602760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).