(E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol

C14H16O4 — CID 122386793

IUPAC(E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol
SMILESC=C(C#C/C(CO)=C(/C#CC(=C)CO)CO)CO
InChIInChI=1S/C14H16O4/c1-11(7-15)3-5-13(9-17)14(10-18)6-4-12(2)8-16/h15-18H,1-2,7-10H2/b14-13+
InChIKeyLVBDSGOMOZGKNW-BUHFOSPRSA-N
MW248.28 g/mol
LogP-0.63
Rot. Bonds4

About (E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol

(E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol (PubChem CID 122386793) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol.

Molecular Properties

Compound Name(E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol
PubChem CID122386793
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol
SMILESC=C(C#C/C(CO)=C(/C#CC(=C)CO)CO)CO
InChIInChI=1S/C14H16O4/c1-11(7-15)3-5-13(9-17)14(10-18)6-4-12(2)8-16/h15-18H,1-2,7-10H2/b14-13+
InChIKeyLVBDSGOMOZGKNW-BUHFOSPRSA-N
XLogP-0.63
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol?
The IUPAC name of (E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol (CID 122386793) is (E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol.
What is the SMILES notation for (E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol?
The canonical SMILES for (E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol is C=C(C#C/C(CO)=C(/C#CC(=C)CO)CO)CO.
What is the InChIKey of (E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol?
The InChIKey is LVBDSGOMOZGKNW-BUHFOSPRSA-N. The full InChI is InChI=1S/C14H16O4/c1-11(7-15)3-5-13(9-17)14(10-18)6-4-12(2)8-16/h15-18H,1-2,7-10H2/b14-13+.
What are the key properties of (E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol?
(E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol has a molecular weight of 248.28 g/mol, XLogP of -0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,6-bis(hydroxymethyl)-2,9-dimethylidenedec-5-en-3,7-diyne-1,10-diol is sourced from PubChem (CID 122386793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).