(3R,5S)-4-methylhepta-1,6-diene-3,5-diol

C8H14O2 — CID 11788352

IUPAC(3R,5S)-4-methylhepta-1,6-diene-3,5-diol
SMILESC=C[C@@H](O)C(C)[C@@H](O)C=C
InChIInChI=1S/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h4-10H,1-2H2,3H3/t6?,7-,8+
InChIKeyZKWZIFZGOBXAEF-IEESLHIDSA-N
MW142.20 g/mol
LogP0.72
Rot. Bonds4

About (3R,5S)-4-methylhepta-1,6-diene-3,5-diol

(3R,5S)-4-methylhepta-1,6-diene-3,5-diol (PubChem CID 11788352) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (3R,5S)-4-methylhepta-1,6-diene-3,5-diol.

Molecular Properties

Compound Name(3R,5S)-4-methylhepta-1,6-diene-3,5-diol
PubChem CID11788352
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(3R,5S)-4-methylhepta-1,6-diene-3,5-diol
SMILESC=C[C@@H](O)C(C)[C@@H](O)C=C
InChIInChI=1S/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h4-10H,1-2H2,3H3/t6?,7-,8+
InChIKeyZKWZIFZGOBXAEF-IEESLHIDSA-N
XLogP0.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3R,5S)-4-methylhepta-1,6-diene-3,5-diol?
The IUPAC name of (3R,5S)-4-methylhepta-1,6-diene-3,5-diol (CID 11788352) is (3R,5S)-4-methylhepta-1,6-diene-3,5-diol.
What is the SMILES notation for (3R,5S)-4-methylhepta-1,6-diene-3,5-diol?
The canonical SMILES for (3R,5S)-4-methylhepta-1,6-diene-3,5-diol is C=C[C@@H](O)C(C)[C@@H](O)C=C.
What is the InChIKey of (3R,5S)-4-methylhepta-1,6-diene-3,5-diol?
The InChIKey is ZKWZIFZGOBXAEF-IEESLHIDSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h4-10H,1-2H2,3H3/t6?,7-,8+.
What are the key properties of (3R,5S)-4-methylhepta-1,6-diene-3,5-diol?
(3R,5S)-4-methylhepta-1,6-diene-3,5-diol has a molecular weight of 142.20 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-methylhepta-1,6-diene-3,5-diol is sourced from PubChem (CID 11788352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).