acetic acid;2-methylbuta-1,3-diene

C13H24O8 — CID 162329319

IUPACacetic acid;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/C5H8.4C2H4O2/c1-4-5(2)3;4*1-2(3)4/h4H,1-2H2,3H3;4*1H3,(H,3,4)
InChIKeyVTLZYFGFNZBHAR-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.11
Rot. Bonds1

About acetic acid;2-methylbuta-1,3-diene

acetic acid;2-methylbuta-1,3-diene (PubChem CID 162329319) has the molecular formula C13H24O8 and a molecular weight of 308.33 g/mol. Its IUPAC name is acetic acid;2-methylbuta-1,3-diene.

Molecular Properties

Compound Nameacetic acid;2-methylbuta-1,3-diene
PubChem CID162329319
Molecular FormulaC13H24O8
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Nameacetic acid;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/C5H8.4C2H4O2/c1-4-5(2)3;4*1-2(3)4/h4H,1-2H2,3H3;4*1H3,(H,3,4)
InChIKeyVTLZYFGFNZBHAR-UHFFFAOYSA-N
XLogP2.11
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 135378820
acetic acid;2-chlorobuta-1,3-diene
CID 87071838
2-methylbuta-1,3-diene;pentane-2,4-dione
CID 18795140
bis(buta-1,3-diene);2-methylbuta-1,3-diene
CID 161391360
acetic acid;2-methylprop-1-ene
CID 139328555
acetic acid;2-methylprop-2-enal;propan-2-one
CID 162217327
acetic acid;but-1-ene
CID 88520349
2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene
CID 173437307
2-methylbuta-1,3-diene;2-methylpropane
CID 19064095
formonitrile;2-methylbuta-1,3-diene
CID 159945395
acetic acid;carbonic acid;prop-1-ene
CID 87718804
acetic acid;ethenethiol
CID 158183223

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methylbuta-1,3-diene?
The IUPAC name of acetic acid;2-methylbuta-1,3-diene (CID 162329319) is acetic acid;2-methylbuta-1,3-diene.
What is the SMILES notation for acetic acid;2-methylbuta-1,3-diene?
The canonical SMILES for acetic acid;2-methylbuta-1,3-diene is C=CC(=C)C.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;2-methylbuta-1,3-diene?
The InChIKey is VTLZYFGFNZBHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.4C2H4O2/c1-4-5(2)3;4*1-2(3)4/h4H,1-2H2,3H3;4*1H3,(H,3,4).
What are the key properties of acetic acid;2-methylbuta-1,3-diene?
acetic acid;2-methylbuta-1,3-diene has a molecular weight of 308.33 g/mol, XLogP of 2.11, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methylbuta-1,3-diene is sourced from PubChem (CID 162329319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).