(1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile

C16H25N — CID 6450397

IUPAC(1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile
SMILESC/C1=C\C[C@H](C)/C=C(\C#N)CCCCC[C@H]1C
InChIInChI=1S/C16H25N/c1-13-9-10-15(3)14(2)7-5-4-6-8-16(11-13)12-17/h10-11,13-14H,4-9H2,1-3H3/b15-10+,16-11-/t13-,14+/m0/s1
InChIKeyNLRVPCRWKGMNRN-NSGDYXDZSA-N
MW231.38 g/mol
LogP5.01
Rot. Bonds

About (1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile

(1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile (PubChem CID 6450397) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name(1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile
PubChem CID6450397
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile
SMILESC/C1=C\C[C@H](C)/C=C(\C#N)CCCCC[C@H]1C
InChIInChI=1S/C16H25N/c1-13-9-10-15(3)14(2)7-5-4-6-8-16(11-13)12-17/h10-11,13-14H,4-9H2,1-3H3/b15-10+,16-11-/t13-,14+/m0/s1
InChIKeyNLRVPCRWKGMNRN-NSGDYXDZSA-N
XLogP5.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.38
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile?
The IUPAC name of (1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile (CID 6450397) is (1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile.
What is the SMILES notation for (1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile?
The canonical SMILES for (1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile is C/C1=C\C[C@H](C)/C=C(\C#N)CCCCC[C@H]1C.
What is the InChIKey of (1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile?
The InChIKey is NLRVPCRWKGMNRN-NSGDYXDZSA-N. The full InChI is InChI=1S/C16H25N/c1-13-9-10-15(3)14(2)7-5-4-6-8-16(11-13)12-17/h10-11,13-14H,4-9H2,1-3H3/b15-10+,16-11-/t13-,14+/m0/s1.
What are the key properties of (1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile?
(1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile has a molecular weight of 231.38 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile is sourced from PubChem (CID 6450397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).