(E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile

C14H18N2O2 — CID 102012985

IUPAC(E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile
SMILESC=C(C#N)C(O)CC/C=C/CCC(O)C(=C)C#N
InChIInChI=1S/C14H18N2O2/c1-11(9-15)13(17)7-5-3-4-6-8-14(18)12(2)10-16/h3-4,13-14,17-18H,1-2,5-8H2/b4-3+
InChIKeyBCKDBTOLSVHVRK-ONEGZZNKSA-N
MW246.31 g/mol
LogP1.98
Rot. Bonds8

About (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile

(E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile (PubChem CID 102012985) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile.

Molecular Properties

Compound Name(E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile
PubChem CID102012985
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile
SMILESC=C(C#N)C(O)CC/C=C/CCC(O)C(=C)C#N
InChIInChI=1S/C14H18N2O2/c1-11(9-15)13(17)7-5-3-4-6-8-14(18)12(2)10-16/h3-4,13-14,17-18H,1-2,5-8H2/b4-3+
InChIKeyBCKDBTOLSVHVRK-ONEGZZNKSA-N
XLogP1.98
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedioate
CID 102012982
deca-1,6-dien-3-ol
CID 56622854
(E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile
CID 10993491
dodeca-6,11-diene-2,3,10-triol
CID 154299102
methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate
CID 101437788
3-(hydroxymethyl)-4-methyl-2-methylidenepentanenitrile
CID 11228843
3,10-dimethylundeca-2,7-dien-4-ol
CID 123787475
(2R)-2-hydroxyhept-6-enenitrile
CID 10654227
(3R,5Z,9R,10E)-dodeca-1,5,10-triene-3,9-diol
CID 15441076
2-hydroxydocos-5-enoic acid
CID 139910462
6-(6,6-dihydroxyhex-2-enoxy)hex-4-ene-1,1-diol
CID 173295773
(E)-oct-5-ene-1,2,8-triol
CID 20554578

Frequently Asked Questions

What is the IUPAC name of (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile?
The IUPAC name of (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile (CID 102012985) is (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile.
What is the SMILES notation for (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile?
The canonical SMILES for (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile is C=C(C#N)C(O)CC/C=C/CCC(O)C(=C)C#N.
What is the InChIKey of (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile?
The InChIKey is BCKDBTOLSVHVRK-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11(9-15)13(17)7-5-3-4-6-8-14(18)12(2)10-16/h3-4,13-14,17-18H,1-2,5-8H2/b4-3+.
What are the key properties of (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile?
(E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile has a molecular weight of 246.31 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,10-dihydroxy-2,11-dimethylidenedodec-6-enedinitrile is sourced from PubChem (CID 102012985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).