(3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene

C18H32 — CID 134982671

IUPAC(3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene
SMILESCCCCCCCCC[C@H]1CC[C@H]2C=CCC[C@H]12
InChIInChI=1S/C18H32/c1-2-3-4-5-6-7-8-11-16-14-15-17-12-9-10-13-18(16)17/h9,12,16-18H,2-8,10-11,13-15H2,1H3/t16-,17+,18+/m0/s1
InChIKeyIHQPCYSKBGHNCZ-RCCFBDPRSA-N
MW248.45 g/mol
LogP6.12
Rot. Bonds8

About (3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene

(3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene (PubChem CID 134982671) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene
PubChem CID134982671
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name(3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene
SMILESCCCCCCCCC[C@H]1CC[C@H]2C=CCC[C@H]12
InChIInChI=1S/C18H32/c1-2-3-4-5-6-7-8-11-16-14-15-17-12-9-10-13-18(16)17/h9,12,16-18H,2-8,10-11,13-15H2,1H3/t16-,17+,18+/m0/s1
InChIKeyIHQPCYSKBGHNCZ-RCCFBDPRSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
The IUPAC name of (3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene (CID 134982671) is (3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene.
What is the SMILES notation for (3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
The canonical SMILES for (3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene is CCCCCCCCC[C@H]1CC[C@H]2C=CCC[C@H]12.
What is the InChIKey of (3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
The InChIKey is IHQPCYSKBGHNCZ-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H32/c1-2-3-4-5-6-7-8-11-16-14-15-17-12-9-10-13-18(16)17/h9,12,16-18H,2-8,10-11,13-15H2,1H3/t16-,17+,18+/m0/s1.
What are the key properties of (3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
(3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene has a molecular weight of 248.45 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-nonyl-2,3,3a,4,5,7a-hexahydro-1H-indene is sourced from PubChem (CID 134982671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).