but-2-enoic acid;octane-1,8-diol

C12H24O4 — CID 175483633

IUPACbut-2-enoic acid;octane-1,8-diol
SMILESCC=CC(=O)O.OCCCCCCCCO
InChIInChI=1S/C8H18O2.C4H6O2/c9-7-5-3-1-2-4-6-8-10;1-2-3-4(5)6/h9-10H,1-8H2;2-3H,1H3,(H,5,6)
InChIKeyAQFRBRYFFZRKSQ-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.96
Rot. Bonds8

About but-2-enoic acid;octane-1,8-diol

but-2-enoic acid;octane-1,8-diol (PubChem CID 175483633) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is but-2-enoic acid;octane-1,8-diol.

Molecular Properties

Compound Namebut-2-enoic acid;octane-1,8-diol
PubChem CID175483633
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Namebut-2-enoic acid;octane-1,8-diol
SMILESCC=CC(=O)O.OCCCCCCCCO
InChIInChI=1S/C8H18O2.C4H6O2/c9-7-5-3-1-2-4-6-8-10;1-2-3-4(5)6/h9-10H,1-8H2;2-3H,1H3,(H,5,6)
InChIKeyAQFRBRYFFZRKSQ-UHFFFAOYSA-N
XLogP1.96
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;decane-1,10-diol
CID 175360158
but-2-enoic acid;tetracosane
CID 159276528
(E)-but-2-enoic acid
CID 637090
but-2-enoic acid;ethane-1,2-diol;phosphoric acid
CID 172767718
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
barium(2+);but-2-enoic acid;hydride
CID 173455030
but-2-enoic acid;phosphane;hydrate
CID 161337391
(E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate
CID 158764825
acetic acid;butane-1,4-diol
CID 53446412
(E)-10-hydroxydec-2-enoic acid
CID 5312738
(E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol
CID 173031505

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;octane-1,8-diol?
The IUPAC name of but-2-enoic acid;octane-1,8-diol (CID 175483633) is but-2-enoic acid;octane-1,8-diol.
What is the SMILES notation for but-2-enoic acid;octane-1,8-diol?
The canonical SMILES for but-2-enoic acid;octane-1,8-diol is CC=CC(=O)O.OCCCCCCCCO.
What is the InChIKey of but-2-enoic acid;octane-1,8-diol?
The InChIKey is AQFRBRYFFZRKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C4H6O2/c9-7-5-3-1-2-4-6-8-10;1-2-3-4(5)6/h9-10H,1-8H2;2-3H,1H3,(H,5,6).
What are the key properties of but-2-enoic acid;octane-1,8-diol?
but-2-enoic acid;octane-1,8-diol has a molecular weight of 232.32 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;octane-1,8-diol is sourced from PubChem (CID 175483633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).