2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol

C8H16O2 — CID 141407064

IUPAC2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol
SMILESC/C=C/C(C)(CO)C(C)O
InChIInChI=1S/C8H16O2/c1-4-5-8(3,6-9)7(2)10/h4-5,7,9-10H,6H2,1-3H3/b5-4+
InChIKeyDQRHNUKHNOYWOG-SNAWJCMRSA-N
MW144.21 g/mol
LogP0.94
Rot. Bonds3

About 2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol

2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol (PubChem CID 141407064) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol
PubChem CID141407064
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol
SMILESC/C=C/C(C)(CO)C(C)O
InChIInChI=1S/C8H16O2/c1-4-5-8(3,6-9)7(2)10/h4-5,7,9-10H,6H2,1-3H3/b5-4+
InChIKeyDQRHNUKHNOYWOG-SNAWJCMRSA-N
XLogP0.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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'}

Analyze 2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethylhex-4-en-2-ol
CID 85445269
(E)-3,3-dimethylhex-4-en-2-ol
CID 12835180
(E)-3-ethenyl-3-methylhex-4-en-2-ol
CID 130122551
3-ethylhex-4-ene-2,3-diol
CID 54338436
2,2-dimethylbutane-1,3-diol;methane
CID 158054850
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
2-methyl-2-propan-2-ylbutane-1,3-diol
CID 12660971
(E)-2,2-difluoropent-3-en-1-ol;ethane
CID 143806993
3,4-dimethylhex-4-ene-2,3-diol
CID 56999771
propane-1,2-diol;bis(prop-1-ene)
CID 87325568
ethane-1,2-diol;propan-2-ol;prop-1-ene
CID 87786416
2-but-3-en-2-ylsulfanyl-2-methylpropan-1-ol
CID 130641116

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol?
The IUPAC name of 2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol (CID 141407064) is 2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol.
What is the SMILES notation for 2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol?
The canonical SMILES for 2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol is C/C=C/C(C)(CO)C(C)O.
What is the InChIKey of 2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol?
The InChIKey is DQRHNUKHNOYWOG-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-5-8(3,6-9)7(2)10/h4-5,7,9-10H,6H2,1-3H3/b5-4+.
What are the key properties of 2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol?
2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol has a molecular weight of 144.21 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(E)-prop-1-enyl]butane-1,3-diol is sourced from PubChem (CID 141407064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).