(2E)-2-benzylidene-3-methylbutane-1,3-diol

C12H16O2 — CID 15011509

IUPAC(2E)-2-benzylidene-3-methylbutane-1,3-diol
SMILESCC(C)(O)/C(=C/c1ccccc1)CO
InChIInChI=1S/C12H16O2/c1-12(2,14)11(9-13)8-10-6-4-3-5-7-10/h3-8,13-14H,9H2,1-2H3/b11-8+
InChIKeyUBKLKMTZXBFNBA-DHZHZOJOSA-N
MW192.26 g/mol
LogP1.83
Rot. Bonds3

About (2E)-2-benzylidene-3-methylbutane-1,3-diol

(2E)-2-benzylidene-3-methylbutane-1,3-diol (PubChem CID 15011509) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (2E)-2-benzylidene-3-methylbutane-1,3-diol.

Molecular Properties

Compound Name(2E)-2-benzylidene-3-methylbutane-1,3-diol
PubChem CID15011509
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(2E)-2-benzylidene-3-methylbutane-1,3-diol
SMILESCC(C)(O)/C(=C/c1ccccc1)CO
InChIInChI=1S/C12H16O2/c1-12(2,14)11(9-13)8-10-6-4-3-5-7-10/h3-8,13-14H,9H2,1-2H3/b11-8+
InChIKeyUBKLKMTZXBFNBA-DHZHZOJOSA-N
XLogP1.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-3-methylbutane-1,3-diol?
The IUPAC name of (2E)-2-benzylidene-3-methylbutane-1,3-diol (CID 15011509) is (2E)-2-benzylidene-3-methylbutane-1,3-diol.
What is the SMILES notation for (2E)-2-benzylidene-3-methylbutane-1,3-diol?
The canonical SMILES for (2E)-2-benzylidene-3-methylbutane-1,3-diol is CC(C)(O)/C(=C/c1ccccc1)CO.
What is the InChIKey of (2E)-2-benzylidene-3-methylbutane-1,3-diol?
The InChIKey is UBKLKMTZXBFNBA-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2,14)11(9-13)8-10-6-4-3-5-7-10/h3-8,13-14H,9H2,1-2H3/b11-8+.
What are the key properties of (2E)-2-benzylidene-3-methylbutane-1,3-diol?
(2E)-2-benzylidene-3-methylbutane-1,3-diol has a molecular weight of 192.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-3-methylbutane-1,3-diol is sourced from PubChem (CID 15011509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).