2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol

C12H22O3 — CID 21496654

IUPAC2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol
SMILESC=CCC(CC=C)C(CO)C(CO)CO
InChIInChI=1S/C12H22O3/c1-3-5-10(6-4-2)12(9-15)11(7-13)8-14/h3-4,10-15H,1-2,5-9H2
InChIKeyPROUSINMKWOBLM-UHFFFAOYSA-N
MW214.30 g/mol
LogP0.96
Rot. Bonds9

About 2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol

2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol (PubChem CID 21496654) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol.

Molecular Properties

Compound Name2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol
PubChem CID21496654
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol
SMILESC=CCC(CC=C)C(CO)C(CO)CO
InChIInChI=1S/C12H22O3/c1-3-5-10(6-4-2)12(9-15)11(7-13)8-14/h3-4,10-15H,1-2,5-9H2
InChIKeyPROUSINMKWOBLM-UHFFFAOYSA-N
XLogP0.96
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol?
The IUPAC name of 2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol (CID 21496654) is 2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol.
What is the SMILES notation for 2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol?
The canonical SMILES for 2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol is C=CCC(CC=C)C(CO)C(CO)CO.
What is the InChIKey of 2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol?
The InChIKey is PROUSINMKWOBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-10(6-4-2)12(9-15)11(7-13)8-14/h3-4,10-15H,1-2,5-9H2.
What are the key properties of 2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol?
2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol has a molecular weight of 214.30 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hepta-1,6-dien-4-yl-3-(hydroxymethyl)butane-1,4-diol is sourced from PubChem (CID 21496654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).