(3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile

C20H35NO — CID 169409504

IUPAC(3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile
SMILESC/C(=C\CCC(C)O)CC/C=C(\C)CC[C@H](CC#N)C(C)C
InChIInChI=1S/C20H35NO/c1-16(2)20(14-15-21)13-12-18(4)9-6-8-17(3)10-7-11-19(5)22/h9-10,16,19-20,22H,6-8,11-14H2,1-5H3/b17-10+,18-9+/t19?,20-/m1/s1
InChIKeyHQRNIKYIWTZVRR-KTXWJRICSA-N
MW305.51 g/mol
LogP5.79
Rot. Bonds11

About (3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile

(3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile (PubChem CID 169409504) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is (3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile.

Molecular Properties

Compound Name(3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile
PubChem CID169409504
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Name(3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile
SMILESC/C(=C\CCC(C)O)CC/C=C(\C)CC[C@H](CC#N)C(C)C
InChIInChI=1S/C20H35NO/c1-16(2)20(14-15-21)13-12-18(4)9-6-8-17(3)10-7-11-19(5)22/h9-10,16,19-20,22H,6-8,11-14H2,1-5H3/b17-10+,18-9+/t19?,20-/m1/s1
InChIKeyHQRNIKYIWTZVRR-KTXWJRICSA-N
XLogP5.79
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile?
The IUPAC name of (3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile (CID 169409504) is (3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile.
What is the SMILES notation for (3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile?
The canonical SMILES for (3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile is C/C(=C\CCC(C)O)CC/C=C(\C)CC[C@H](CC#N)C(C)C.
What is the InChIKey of (3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile?
The InChIKey is HQRNIKYIWTZVRR-KTXWJRICSA-N. The full InChI is InChI=1S/C20H35NO/c1-16(2)20(14-15-21)13-12-18(4)9-6-8-17(3)10-7-11-19(5)22/h9-10,16,19-20,22H,6-8,11-14H2,1-5H3/b17-10+,18-9+/t19?,20-/m1/s1.
What are the key properties of (3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile?
(3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile has a molecular weight of 305.51 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6E,10E)-14-hydroxy-6,10-dimethyl-3-propan-2-ylpentadeca-6,10-dienenitrile is sourced from PubChem (CID 169409504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).