(2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile

C14H23N — CID 101437995

IUPAC(2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile
SMILESC=CCCC[C@](C)(C#N)[C@@H](C)/C(C)=C/C
InChIInChI=1S/C14H23N/c1-6-8-9-10-14(5,11-15)13(4)12(3)7-2/h6-7,13H,1,8-10H2,2-5H3/b12-7+/t13-,14+/m0/s1
InChIKeyUHXCAHLNNGIFOK-NAICIEFVSA-N
MW205.34 g/mol
LogP4.47
Rot. Bonds6

About (2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile

(2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile (PubChem CID 101437995) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is (2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile.

Molecular Properties

Compound Name(2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile
PubChem CID101437995
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name(2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile
SMILESC=CCCC[C@](C)(C#N)[C@@H](C)/C(C)=C/C
InChIInChI=1S/C14H23N/c1-6-8-9-10-14(5,11-15)13(4)12(3)7-2/h6-7,13H,1,8-10H2,2-5H3/b12-7+/t13-,14+/m0/s1
InChIKeyUHXCAHLNNGIFOK-NAICIEFVSA-N
XLogP4.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-3-(methylamino)oct-7-en-2-ol
CID 155337272
2-hydroxy-2-methylhex-5-enenitrile
CID 22561336
2,2-dimethylhept-6-en-1-ol
CID 12063159
2,6-dimethyldec-9-en-2-ol
CID 154162071
2-methyl-2-(propan-2-ylamino)hex-5-enenitrile
CID 104655874
7-fluoro-7-methyloct-1-ene
CID 87159398
6,8,8-trimethylnon-1-ene
CID 55273877
2-bromo-2-methylhept-6-enoic acid
CID 14195750
(4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one
CID 58307974
2-methylhexadec-15-enenitrile
CID 54387096
2,4-dimethyl-4-[methyl(propan-2-yl)amino]non-8-en-3-one
CID 90351471
7,7,10-trimethylundec-1-ene
CID 173422023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile?
The IUPAC name of (2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile (CID 101437995) is (2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile.
What is the SMILES notation for (2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile?
The canonical SMILES for (2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile is C=CCCC[C@](C)(C#N)[C@@H](C)/C(C)=C/C.
What is the InChIKey of (2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile?
The InChIKey is UHXCAHLNNGIFOK-NAICIEFVSA-N. The full InChI is InChI=1S/C14H23N/c1-6-8-9-10-14(5,11-15)13(4)12(3)7-2/h6-7,13H,1,8-10H2,2-5H3/b12-7+/t13-,14+/m0/s1.
What are the key properties of (2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile?
(2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile has a molecular weight of 205.34 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[(E,2S)-3-methylpent-3-en-2-yl]hept-6-enenitrile is sourced from PubChem (CID 101437995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).