(5S)-2,6-dimethylhept-6-ene-2,5-diol

C9H18O2 — CID 11815994

IUPAC(5S)-2,6-dimethylhept-6-ene-2,5-diol
SMILESC=C(C)[C@@H](O)CCC(C)(C)O
InChIInChI=1S/C9H18O2/c1-7(2)8(10)5-6-9(3,4)11/h8,10-11H,1,5-6H2,2-4H3/t8-/m0/s1
InChIKeyUXOIILNRNUDVRR-QMMMGPOBSA-N
MW158.24 g/mol
LogP1.47
Rot. Bonds4

About (5S)-2,6-dimethylhept-6-ene-2,5-diol

(5S)-2,6-dimethylhept-6-ene-2,5-diol (PubChem CID 11815994) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (5S)-2,6-dimethylhept-6-ene-2,5-diol.

Molecular Properties

Compound Name(5S)-2,6-dimethylhept-6-ene-2,5-diol
PubChem CID11815994
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(5S)-2,6-dimethylhept-6-ene-2,5-diol
SMILESC=C(C)[C@@H](O)CCC(C)(C)O
InChIInChI=1S/C9H18O2/c1-7(2)8(10)5-6-9(3,4)11/h8,10-11H,1,5-6H2,2-4H3/t8-/m0/s1
InChIKeyUXOIILNRNUDVRR-QMMMGPOBSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.47
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 (5S)-2,6-dimethylhept-6-ene-2,5-diol?
The IUPAC name of (5S)-2,6-dimethylhept-6-ene-2,5-diol (CID 11815994) is (5S)-2,6-dimethylhept-6-ene-2,5-diol.
What is the SMILES notation for (5S)-2,6-dimethylhept-6-ene-2,5-diol?
The canonical SMILES for (5S)-2,6-dimethylhept-6-ene-2,5-diol is C=C(C)[C@@H](O)CCC(C)(C)O.
What is the InChIKey of (5S)-2,6-dimethylhept-6-ene-2,5-diol?
The InChIKey is UXOIILNRNUDVRR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)8(10)5-6-9(3,4)11/h8,10-11H,1,5-6H2,2-4H3/t8-/m0/s1.
What are the key properties of (5S)-2,6-dimethylhept-6-ene-2,5-diol?
(5S)-2,6-dimethylhept-6-ene-2,5-diol has a molecular weight of 158.24 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,6-dimethylhept-6-ene-2,5-diol is sourced from PubChem (CID 11815994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).