4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol

C12H20O3 — CID 87416573

IUPAC4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol
SMILESC=CC(O)C(CC)(C(O)C=C)C(O)C=C
InChIInChI=1S/C12H20O3/c1-5-9(13)12(8-4,10(14)6-2)11(15)7-3/h5-7,9-11,13-15H,1-3,8H2,4H3
InChIKeyXFJYWUSBMQHHBB-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.02
Rot. Bonds7

About 4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol

4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol (PubChem CID 87416573) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol.

Molecular Properties

Compound Name4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol
PubChem CID87416573
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol
SMILESC=CC(O)C(CC)(C(O)C=C)C(O)C=C
InChIInChI=1S/C12H20O3/c1-5-9(13)12(8-4,10(14)6-2)11(15)7-3/h5-7,9-11,13-15H,1-3,8H2,4H3
InChIKeyXFJYWUSBMQHHBB-UHFFFAOYSA-N
XLogP1.02
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-Bis(hydroxymethyl)-1,6-heptadiene
CID 13157912
2-Ethyl-2-methylpent-4-en-1-ol
CID 126972063
(1R,3S)-2,2-dimethylcyclopent-4-ene-1,3-diol
CID 11768586
3-Methoxy-2,2-dimethylpent-4-en-1-ol
CID 57614709
2,5,5-Trimethylhepta-1,6-dien-3-ol
CID 130121999
3,3-Dimethyloct-7-ene-1,6-diol
CID 141445013
(4S,6S)-5,5-dimethylnona-1,8-diene-4,6-diol
CID 71663609
(5S)-5-(hydroxymethyl)-5-methylcyclopent-2-en-1-ol
CID 101403079
(3S)-2,2-dimethylpent-4-ene-1,3-diol
CID 124508323
4-Ethyl-2,4-dimethyl-1,5-hexadien-3-ol
CID 129878475
(3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol
CID 131230524
(2S,3S,4E)-2-ethenyl-2,5,9-trimethyldeca-4,8-diene-1,3-diol
CID 134862513

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol?
The IUPAC name of 4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol (CID 87416573) is 4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol.
What is the SMILES notation for 4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol?
The canonical SMILES for 4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol is C=CC(O)C(CC)(C(O)C=C)C(O)C=C.
What is the InChIKey of 4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol?
The InChIKey is XFJYWUSBMQHHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-9(13)12(8-4,10(14)6-2)11(15)7-3/h5-7,9-11,13-15H,1-3,8H2,4H3.
What are the key properties of 4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol?
4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol has a molecular weight of 212.29 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-(1-hydroxyprop-2-enyl)hepta-1,6-diene-3,5-diol is sourced from PubChem (CID 87416573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).