(E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile

C15H23N — CID 129412182

IUPAC(E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile
SMILESCC1=C(/C=C/[C@H](C)CC#N)C(C)(C)CCC1
InChIInChI=1S/C15H23N/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-8,12H,5-6,9-10H2,1-4H3/b8-7+/t12-/m0/s1
InChIKeyDKUFXUKYQUYIJQ-GUOLPTJISA-N
MW217.36 g/mol
LogP4.62
Rot. Bonds3

About (E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile

(E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile (PubChem CID 129412182) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is (E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile.

Molecular Properties

Compound Name(E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile
PubChem CID129412182
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name(E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile
SMILESCC1=C(/C=C/[C@H](C)CC#N)C(C)(C)CCC1
InChIInChI=1S/C15H23N/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-8,12H,5-6,9-10H2,1-4H3/b8-7+/t12-/m0/s1
InChIKeyDKUFXUKYQUYIJQ-GUOLPTJISA-N
XLogP4.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 76968694
2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
CID 58372019
3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol
CID 590095
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,8-dien-4-yne-1,6-diol
CID 85345537
N,N-dimethyl-2-(2,6,6-trimethylcyclohexen-1-yl)ethenamine
CID 57117640
ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde
CID 142889389
phenyl-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]diazene
CID 57140272
5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 71336953
1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol
CID 154785740
2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
CID 11228964
(2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile
CID 10709150
butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid
CID 173224633

Frequently Asked Questions

What is the IUPAC name of (E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile?
The IUPAC name of (E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile (CID 129412182) is (E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile.
What is the SMILES notation for (E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile?
The canonical SMILES for (E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile is CC1=C(/C=C/[C@H](C)CC#N)C(C)(C)CCC1.
What is the InChIKey of (E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile?
The InChIKey is DKUFXUKYQUYIJQ-GUOLPTJISA-N. The full InChI is InChI=1S/C15H23N/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-8,12H,5-6,9-10H2,1-4H3/b8-7+/t12-/m0/s1.
What are the key properties of (E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile?
(E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile has a molecular weight of 217.36 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile is sourced from PubChem (CID 129412182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).