2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol

C16H24O3 — CID 102033622

IUPAC2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol
SMILESC=C(CC)C(O)C(O)C(C)(C)OCc1ccccc1
InChIInChI=1S/C16H24O3/c1-5-12(2)14(17)15(18)16(3,4)19-11-13-9-7-6-8-10-13/h6-10,14-15,17-18H,2,5,11H2,1,3-4H3
InChIKeyIPLOJUVUDZKNHI-UHFFFAOYSA-N
MW264.36 g/mol
LogP2.67
Rot. Bonds7

About 2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol

2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol (PubChem CID 102033622) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol.

Molecular Properties

Compound Name2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol
PubChem CID102033622
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol
SMILESC=C(CC)C(O)C(O)C(C)(C)OCc1ccccc1
InChIInChI=1S/C16H24O3/c1-5-12(2)14(17)15(18)16(3,4)19-11-13-9-7-6-8-10-13/h6-10,14-15,17-18H,2,5,11H2,1,3-4H3
InChIKeyIPLOJUVUDZKNHI-UHFFFAOYSA-N
XLogP2.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol?
The IUPAC name of 2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol (CID 102033622) is 2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol.
What is the SMILES notation for 2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol?
The canonical SMILES for 2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol is C=C(CC)C(O)C(O)C(C)(C)OCc1ccccc1.
What is the InChIKey of 2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol?
The InChIKey is IPLOJUVUDZKNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-12(2)14(17)15(18)16(3,4)19-11-13-9-7-6-8-10-13/h6-10,14-15,17-18H,2,5,11H2,1,3-4H3.
What are the key properties of 2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol?
2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol has a molecular weight of 264.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylidene-2-phenylmethoxyheptane-3,4-diol is sourced from PubChem (CID 102033622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).