2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol

C10H18O — CID 89443123

IUPAC2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol
SMILESC=C(C)CCO.C=CC(=C)C
InChIInChI=1S/C5H10O.C5H8/c1-5(2)3-4-6;1-4-5(2)3/h6H,1,3-4H2,2H3;4H,1-2H2,3H3
InChIKeyLMXJKRLFBUDZHV-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.69
Rot. Bonds3

About 2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol

2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol (PubChem CID 89443123) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol
PubChem CID89443123
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol
SMILESC=C(C)CCO.C=CC(=C)C
InChIInChI=1S/C5H10O.C5H8/c1-5(2)3-4-6;1-4-5(2)3/h6H,1,3-4H2,2H3;4H,1-2H2,3H3
InChIKeyLMXJKRLFBUDZHV-UHFFFAOYSA-N
XLogP2.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
3-fluoro-2-methylprop-1-ene;2-methylbuta-1,3-diene
CID 144585247
2-methylbutan-2-ol;3-methylbut-3-en-1-ol
CID 87324008
bis(buta-1,3-diene);2-methylbuta-1,3-diene
CID 161391360
2-methylbuta-1,3-diene;penta-1,4-diene
CID 22568286
formonitrile;2-methylbuta-1,3-diene
CID 159945395
methoxymethane;2-methylbuta-1,3-diene
CID 159763877
2-methylbuta-1,3-diene;2-methylpropane
CID 19064095
5-methylhex-5-en-1-ol
CID 10820498
acetic acid;2-methylbuta-1,3-diene
CID 162329319
buta-1,3-diene;2,3-dimethylbuta-1,3-diene;2-methylbuta-1,3-diene
CID 163756056
2-methylbuta-1,3-diene;pentane-2,4-dione
CID 18795140

Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol?
The IUPAC name of 2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol (CID 89443123) is 2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol.
What is the SMILES notation for 2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol?
The canonical SMILES for 2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol is C=C(C)CCO.C=CC(=C)C.
What is the InChIKey of 2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol?
The InChIKey is LMXJKRLFBUDZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C5H8/c1-5(2)3-4-6;1-4-5(2)3/h6H,1,3-4H2,2H3;4H,1-2H2,3H3.
What are the key properties of 2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol?
2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol has a molecular weight of 154.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol is sourced from PubChem (CID 89443123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).