6-methylhepta-3,5-diene-1,2,5-triol

C8H14O3 — CID 173348804

IUPAC6-methylhepta-3,5-diene-1,2,5-triol
SMILESCC(C)=C(O)C=CC(O)CO
InChIInChI=1S/C8H14O3/c1-6(2)8(11)4-3-7(10)5-9/h3-4,7,9-11H,5H2,1-2H3
InChIKeyHHEXUVUOYCUQMH-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.75
Rot. Bonds3

About 6-methylhepta-3,5-diene-1,2,5-triol

6-methylhepta-3,5-diene-1,2,5-triol (PubChem CID 173348804) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 6-methylhepta-3,5-diene-1,2,5-triol.

Molecular Properties

Compound Name6-methylhepta-3,5-diene-1,2,5-triol
PubChem CID173348804
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name6-methylhepta-3,5-diene-1,2,5-triol
SMILESCC(C)=C(O)C=CC(O)CO
InChIInChI=1S/C8H14O3/c1-6(2)8(11)4-3-7(10)5-9/h3-4,7,9-11H,5H2,1-2H3
InChIKeyHHEXUVUOYCUQMH-UHFFFAOYSA-N
XLogP0.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-hex-3-ene-1,2,5,6-tetrol
CID 88508901
(4Z)-2,6-dimethylhepta-2,4-dien-3-ol
CID 143340154
pent-3-ene-1,2-diol;hydrochloride
CID 141276135
(E,5S)-1,5,6-trihydroxyhex-3-en-2-one
CID 131233284
(E)-5-methylhex-3-ene-1,2,5-triol
CID 130145462
acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol
CID 71330443
[(Z,4S)-4,5-dihydroxypent-2-enyl] acetate
CID 11040986
5-hydroxyhept-3-en-2-one
CID 74046190
(E,2S)-dec-3-ene-1,2-diol
CID 101192698
4-phenylpent-3-ene-1,2-diol
CID 67185961
difluorophosphinic acid;hex-3-ene-1,2-diol
CID 175359188
(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
CID 162958577

Frequently Asked Questions

What is the IUPAC name of 6-methylhepta-3,5-diene-1,2,5-triol?
The IUPAC name of 6-methylhepta-3,5-diene-1,2,5-triol (CID 173348804) is 6-methylhepta-3,5-diene-1,2,5-triol.
What is the SMILES notation for 6-methylhepta-3,5-diene-1,2,5-triol?
The canonical SMILES for 6-methylhepta-3,5-diene-1,2,5-triol is CC(C)=C(O)C=CC(O)CO.
What is the InChIKey of 6-methylhepta-3,5-diene-1,2,5-triol?
The InChIKey is HHEXUVUOYCUQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)8(11)4-3-7(10)5-9/h3-4,7,9-11H,5H2,1-2H3.
What are the key properties of 6-methylhepta-3,5-diene-1,2,5-triol?
6-methylhepta-3,5-diene-1,2,5-triol has a molecular weight of 158.20 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhepta-3,5-diene-1,2,5-triol is sourced from PubChem (CID 173348804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).