(2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile

C14H23N — CID 18603491

IUPAC(2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
SMILESCCC[C@H]1CCC2C[C@H](C#N)CC[C@@H]2C1
InChIInChI=1S/C14H23N/c1-2-3-11-4-6-14-9-12(10-15)5-7-13(14)8-11/h11-14H,2-9H2,1H3/t11-,12+,13+,14?/m0/s1
InChIKeyUPLKOAJGNPPYTH-OANWKOAXSA-N
MW205.34 g/mol
LogP4.14
Rot. Bonds2

About (2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile

(2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile (PubChem CID 18603491) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is (2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
PubChem CID18603491
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name(2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
SMILESCCC[C@H]1CCC2C[C@H](C#N)CC[C@@H]2C1
InChIInChI=1S/C14H23N/c1-2-3-11-4-6-14-9-12(10-15)5-7-13(14)8-11/h11-14H,2-9H2,1H3/t11-,12+,13+,14?/m0/s1
InChIKeyUPLKOAJGNPPYTH-OANWKOAXSA-N
XLogP4.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile?
The IUPAC name of (2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile (CID 18603491) is (2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile?
The canonical SMILES for (2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile is CCC[C@H]1CCC2C[C@H](C#N)CC[C@@H]2C1.
What is the InChIKey of (2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile?
The InChIKey is UPLKOAJGNPPYTH-OANWKOAXSA-N. The full InChI is InChI=1S/C14H23N/c1-2-3-11-4-6-14-9-12(10-15)5-7-13(14)8-11/h11-14H,2-9H2,1H3/t11-,12+,13+,14?/m0/s1.
What are the key properties of (2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile?
(2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile has a molecular weight of 205.34 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 18603491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).