2-(3-methylbut-3-enyl)propane-1,3-diol

C8H16O2 — CID 140988004

IUPAC2-(3-methylbut-3-enyl)propane-1,3-diol
SMILESC=C(C)CCC(CO)CO
InChIInChI=1S/C8H16O2/c1-7(2)3-4-8(5-9)6-10/h8-10H,1,3-6H2,2H3
InChIKeyTXBNSYYCXCKIPD-UHFFFAOYSA-N
MW144.21 g/mol
LogP0.94
Rot. Bonds5

About 2-(3-methylbut-3-enyl)propane-1,3-diol

2-(3-methylbut-3-enyl)propane-1,3-diol (PubChem CID 140988004) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 2-(3-methylbut-3-enyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3-methylbut-3-enyl)propane-1,3-diol
PubChem CID140988004
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name2-(3-methylbut-3-enyl)propane-1,3-diol
SMILESC=C(C)CCC(CO)CO
InChIInChI=1S/C8H16O2/c1-7(2)3-4-8(5-9)6-10/h8-10H,1,3-6H2,2H3
InChIKeyTXBNSYYCXCKIPD-UHFFFAOYSA-N
XLogP0.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2,10-dimethyl-5-(3-methylbut-3-enyl)-7-methylideneundeca-1,10-diene;20-ethyl-12-(8-ethyl-3,6-dimethylidenedecyl)-2-methyl-5-(3-methylbut-3-enyl)-7,10,15,18-tetramethylidenedocos-1-ene
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6-methylhept-6-en-3-amine
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5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine
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5,5-diethoxy-2-methylpent-1-ene
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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-3-enyl)propane-1,3-diol?
The IUPAC name of 2-(3-methylbut-3-enyl)propane-1,3-diol (CID 140988004) is 2-(3-methylbut-3-enyl)propane-1,3-diol.
What is the SMILES notation for 2-(3-methylbut-3-enyl)propane-1,3-diol?
The canonical SMILES for 2-(3-methylbut-3-enyl)propane-1,3-diol is C=C(C)CCC(CO)CO.
What is the InChIKey of 2-(3-methylbut-3-enyl)propane-1,3-diol?
The InChIKey is TXBNSYYCXCKIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-7(2)3-4-8(5-9)6-10/h8-10H,1,3-6H2,2H3.
What are the key properties of 2-(3-methylbut-3-enyl)propane-1,3-diol?
2-(3-methylbut-3-enyl)propane-1,3-diol has a molecular weight of 144.21 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enyl)propane-1,3-diol is sourced from PubChem (CID 140988004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).