3,7-dimethyl-2-propan-2-yloct-6-enenitrile

C13H23N — CID 86099595

IUPAC3,7-dimethyl-2-propan-2-yloct-6-enenitrile
SMILESCC(C)=CCCC(C)C(C#N)C(C)C
InChIInChI=1S/C13H23N/c1-10(2)7-6-8-12(5)13(9-14)11(3)4/h7,11-13H,6,8H2,1-5H3
InChIKeyRVRPUEKKMGGQGE-UHFFFAOYSA-N
MW193.33 g/mol
LogP4.16
Rot. Bonds5

About 3,7-dimethyl-2-propan-2-yloct-6-enenitrile

3,7-dimethyl-2-propan-2-yloct-6-enenitrile (PubChem CID 86099595) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 3,7-dimethyl-2-propan-2-yloct-6-enenitrile.

Molecular Properties

Compound Name3,7-dimethyl-2-propan-2-yloct-6-enenitrile
PubChem CID86099595
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name3,7-dimethyl-2-propan-2-yloct-6-enenitrile
SMILESCC(C)=CCCC(C)C(C#N)C(C)C
InChIInChI=1S/C13H23N/c1-10(2)7-6-8-12(5)13(9-14)11(3)4/h7,11-13H,6,8H2,1-5H3
InChIKeyRVRPUEKKMGGQGE-UHFFFAOYSA-N
XLogP4.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4,8-trimethylnon-7-en-3-ol
CID 3015367
3,7-dimethyloct-6-enenitrile
CID 89052536
2-hydroxy-4,8-dimethylnon-7-enenitrile
CID 59050259
7-methyl-3-propan-2-ylocta-1,6-diene
CID 59961464
4,8-dimethylnon-7-en-3-ol
CID 3015366
(2Z)-4,8-dimethylnona-2,7-dienenitrile
CID 24972380
(4S)-2-(dimethylamino)-4,8-dimethylnon-7-enenitrile
CID 11557534
(5S)-2-(dimethylamino)-5,9-dimethyldec-8-enenitrile
CID 143334777
(2S,3S)-2-chloro-3,7-dimethyloct-6-en-1-ol
CID 124706434
7,8-dichloro-2,6-dimethyloct-2-ene
CID 154099751
3,7-dimethyloct-6-enyl thiocyanate
CID 119088419
ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate
CID 13020920

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-propan-2-yloct-6-enenitrile?
The IUPAC name of 3,7-dimethyl-2-propan-2-yloct-6-enenitrile (CID 86099595) is 3,7-dimethyl-2-propan-2-yloct-6-enenitrile.
What is the SMILES notation for 3,7-dimethyl-2-propan-2-yloct-6-enenitrile?
The canonical SMILES for 3,7-dimethyl-2-propan-2-yloct-6-enenitrile is CC(C)=CCCC(C)C(C#N)C(C)C.
What is the InChIKey of 3,7-dimethyl-2-propan-2-yloct-6-enenitrile?
The InChIKey is RVRPUEKKMGGQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-10(2)7-6-8-12(5)13(9-14)11(3)4/h7,11-13H,6,8H2,1-5H3.
What are the key properties of 3,7-dimethyl-2-propan-2-yloct-6-enenitrile?
3,7-dimethyl-2-propan-2-yloct-6-enenitrile has a molecular weight of 193.33 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-propan-2-yloct-6-enenitrile is sourced from PubChem (CID 86099595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).