(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile

C16H25N — CID 10331475

IUPAC(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile
SMILESCC1=C[C@]2(CC1)[C@H](C)CC[C@@H](C(C)C)[C@H]2C#N
InChIInChI=1S/C16H25N/c1-11(2)14-6-5-13(4)16(15(14)10-17)8-7-12(3)9-16/h9,11,13-15H,5-8H2,1-4H3/t13-,14+,15-,16-/m1/s1
InChIKeyCIPHPJLGWPIWGY-QKPAOTATSA-N
MW231.38 g/mol
LogP4.55
Rot. Bonds1

About (5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile

(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile (PubChem CID 10331475) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile.

Molecular Properties

Compound Name(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile
PubChem CID10331475
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile
SMILESCC1=C[C@]2(CC1)[C@H](C)CC[C@@H](C(C)C)[C@H]2C#N
InChIInChI=1S/C16H25N/c1-11(2)14-6-5-13(4)16(15(14)10-17)8-7-12(3)9-16/h9,11,13-15H,5-8H2,1-4H3/t13-,14+,15-,16-/m1/s1
InChIKeyCIPHPJLGWPIWGY-QKPAOTATSA-N
XLogP4.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.55
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 (5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile?
The IUPAC name of (5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile (CID 10331475) is (5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile.
What is the SMILES notation for (5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile?
The canonical SMILES for (5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile is CC1=C[C@]2(CC1)[C@H](C)CC[C@@H](C(C)C)[C@H]2C#N.
What is the InChIKey of (5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile?
The InChIKey is CIPHPJLGWPIWGY-QKPAOTATSA-N. The full InChI is InChI=1S/C16H25N/c1-11(2)14-6-5-13(4)16(15(14)10-17)8-7-12(3)9-16/h9,11,13-15H,5-8H2,1-4H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of (5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile?
(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile has a molecular weight of 231.38 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile is sourced from PubChem (CID 10331475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).