(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile

C13H19NO — CID 15520855

IUPAC(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
SMILESC=C(C#N)C(O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H19NO/c1-10(2)6-5-7-11(3)8-13(15)12(4)9-14/h6,8,13,15H,4-5,7H2,1-3H3/b11-8+
InChIKeyMPDVVODGSUWOKK-DHZHZOJOSA-N
MW205.30 g/mol
LogP3.12
Rot. Bonds5

About (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile

(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile (PubChem CID 15520855) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile.

Molecular Properties

Compound Name(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
PubChem CID15520855
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
SMILESC=C(C#N)C(O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H19NO/c1-10(2)6-5-7-11(3)8-13(15)12(4)9-14/h6,8,13,15H,4-5,7H2,1-3H3/b11-8+
InChIKeyMPDVVODGSUWOKK-DHZHZOJOSA-N
XLogP3.12
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile?
The IUPAC name of (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile (CID 15520855) is (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile.
What is the SMILES notation for (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile?
The canonical SMILES for (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile is C=C(C#N)C(O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile?
The InChIKey is MPDVVODGSUWOKK-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H19NO/c1-10(2)6-5-7-11(3)8-13(15)12(4)9-14/h6,8,13,15H,4-5,7H2,1-3H3/b11-8+.
What are the key properties of (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile?
(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile has a molecular weight of 205.30 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile is sourced from PubChem (CID 15520855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).