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

C16H25N — CID 171119359

IUPAC(5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene
SMILES[C-]#[N+][C@@H]1C(C(C)C)CC[C@@H](C)[C@@]12C=C(C)CC2
InChIInChI=1S/C16H25N/c1-11(2)14-7-6-13(4)16(15(14)17-5)9-8-12(3)10-16/h10-11,13-15H,6-9H2,1-4H3/t13-,14?,15-,16-/m1/s1
InChIKeyCLJZNXABBGEKKI-QGAIPKOMSA-N
MW231.38 g/mol
LogP4.70
Rot. Bonds1

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

(5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene (PubChem CID 171119359) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name(5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene
PubChem CID171119359
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene
SMILES[C-]#[N+][C@@H]1C(C(C)C)CC[C@@H](C)[C@@]12C=C(C)CC2
InChIInChI=1S/C16H25N/c1-11(2)14-7-6-13(4)16(15(14)17-5)9-8-12(3)10-16/h10-11,13-15H,6-9H2,1-4H3/t13-,14?,15-,16-/m1/s1
InChIKeyCLJZNXABBGEKKI-QGAIPKOMSA-N
XLogP4.70
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S,9R,10S)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene
CID 44512489
(5R,6S,9R,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-ol
CID 135019810
(1R,4R,4aS)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
CID 91748042
(5R,6S,9R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-one
CID 11390393
(4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium
CID 163151965
(5R,10S)-3,10-dimethyl-7-propan-2-ylspiro[4.5]deca-3,6-diene
CID 15860318
(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol
CID 44566866
4,7-dimethyl-1-propan-2-yl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-ol
CID 162899785
(1R,5S,6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene
CID 162922247
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205
(1R,5S,6S,7S,10R)-10-methyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-one
CID 102420515
(1R,6R,10R)-10-methyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-one
CID 135016246

Frequently Asked Questions

What is the IUPAC name of (5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene?
The IUPAC name of (5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene (CID 171119359) is (5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene.
What is the SMILES notation for (5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene?
The canonical SMILES for (5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene is [C-]#[N+][C@@H]1C(C(C)C)CC[C@@H](C)[C@@]12C=C(C)CC2.
What is the InChIKey of (5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene?
The InChIKey is CLJZNXABBGEKKI-QGAIPKOMSA-N. The full InChI is InChI=1S/C16H25N/c1-11(2)14-7-6-13(4)16(15(14)17-5)9-8-12(3)10-16/h10-11,13-15H,6-9H2,1-4H3/t13-,14?,15-,16-/m1/s1.
What are the key properties of (5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene?
(5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene has a molecular weight of 231.38 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene is sourced from PubChem (CID 171119359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).