(E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile

C10H17NO — CID 57327528

IUPAC(E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile
SMILESC/C(=C\CC(C)(C)CC#N)CO
InChIInChI=1S/C10H17NO/c1-9(8-12)4-5-10(2,3)6-7-11/h4,12H,5-6,8H2,1-3H3/b9-4+
InChIKeyFFQFDANCNNPSMS-RUDMXATFSA-N
MW167.25 g/mol
LogP2.25
Rot. Bonds4

About (E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile

(E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile (PubChem CID 57327528) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile.

Molecular Properties

Compound Name(E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile
PubChem CID57327528
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile
SMILESC/C(=C\CC(C)(C)CC#N)CO
InChIInChI=1S/C10H17NO/c1-9(8-12)4-5-10(2,3)6-7-11/h4,12H,5-6,8H2,1-3H3/b9-4+
InChIKeyFFQFDANCNNPSMS-RUDMXATFSA-N
XLogP2.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
CID 15520855
2-(Hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile
CID 138976330
(E)-3-hydroxy-2,2-dimethylhex-4-enenitrile
CID 15070279
3-Hydroxy-2,2-dimethylhex-4-enenitrile
CID 72744312
(E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile
CID 89419040
3-Hydroxy-4,6-dimethyloct-4-enenitrile
CID 123308452
(2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile
CID 138723499
1-Methylcyclopent-3-ene-1-carbonitrile;propan-1-ol
CID 145207474
(2Z)-2-ethylidene-3-hydroxy-4,4-dimethylpentanenitrile
CID 10582972
(2Z,6E)-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-6,10-dimethylundeca-2,6,10-trienenitrile
CID 10779674
(E)-6-hydroxy-3,3-dimethylhex-4-enenitrile
CID 15674305
(E)-3-hydroxy-2,5,6,6-tetramethylhept-4-enenitrile
CID 44191829

Frequently Asked Questions

What is the IUPAC name of (E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile?
The IUPAC name of (E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile (CID 57327528) is (E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile.
What is the SMILES notation for (E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile?
The canonical SMILES for (E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile is C/C(=C\CC(C)(C)CC#N)CO.
What is the InChIKey of (E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile?
The InChIKey is FFQFDANCNNPSMS-RUDMXATFSA-N. The full InChI is InChI=1S/C10H17NO/c1-9(8-12)4-5-10(2,3)6-7-11/h4,12H,5-6,8H2,1-3H3/b9-4+.
What are the key properties of (E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile?
(E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile is sourced from PubChem (CID 57327528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).