2,6-dimethylhept-4-ene-1,4-diol

C9H18O2 — CID 173289430

IUPAC2,6-dimethylhept-4-ene-1,4-diol
SMILESCC(C)C=C(O)CC(C)CO
InChIInChI=1S/C9H18O2/c1-7(2)4-9(11)5-8(3)6-10/h4,7-8,10-11H,5-6H2,1-3H3
InChIKeyNAWDDUQQKVUSTO-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.10
Rot. Bonds4

About 2,6-dimethylhept-4-ene-1,4-diol

2,6-dimethylhept-4-ene-1,4-diol (PubChem CID 173289430) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2,6-dimethylhept-4-ene-1,4-diol.

Molecular Properties

Compound Name2,6-dimethylhept-4-ene-1,4-diol
PubChem CID173289430
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2,6-dimethylhept-4-ene-1,4-diol
SMILESCC(C)C=C(O)CC(C)CO
InChIInChI=1S/C9H18O2/c1-7(2)4-9(11)5-8(3)6-10/h4,7-8,10-11H,5-6H2,1-3H3
InChIKeyNAWDDUQQKVUSTO-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E,2R)-2,4-dimethylhex-4-en-1-ol
CID 10103193
6-methoxy-2-methylnon-3-en-4-ol
CID 173120682
ethane;2-methylpropane-1,3-diol
CID 87127502
(Z)-2,5-dimethylhex-3-en-3-ol
CID 59212039
2,6-dimethyl-4-propan-2-ylhept-3-ene
CID 123759712
3-methyl(2,3-11C2)but-1-ene-1,1-diol
CID 89150203
2,4-dimethylpentane-1,5-diol
CID 10964552
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
1-hydroxy-2,6-dimethylheptan-4-one
CID 157270370
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120
ethane;4-hydroxy-3-methylbutanamide
CID 170602711
2,4-dimethylpent-2-en-1-ol
CID 54511819

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhept-4-ene-1,4-diol?
The IUPAC name of 2,6-dimethylhept-4-ene-1,4-diol (CID 173289430) is 2,6-dimethylhept-4-ene-1,4-diol.
What is the SMILES notation for 2,6-dimethylhept-4-ene-1,4-diol?
The canonical SMILES for 2,6-dimethylhept-4-ene-1,4-diol is CC(C)C=C(O)CC(C)CO.
What is the InChIKey of 2,6-dimethylhept-4-ene-1,4-diol?
The InChIKey is NAWDDUQQKVUSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)4-9(11)5-8(3)6-10/h4,7-8,10-11H,5-6H2,1-3H3.
What are the key properties of 2,6-dimethylhept-4-ene-1,4-diol?
2,6-dimethylhept-4-ene-1,4-diol has a molecular weight of 158.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhept-4-ene-1,4-diol is sourced from PubChem (CID 173289430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).