(3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium

C12H22P+ — CID 164669825

IUPAC(3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium
SMILESC/C=C1\C2CCCCC2C[P+]1(C)C
InChIInChI=1S/C12H22P/c1-4-12-11-8-6-5-7-10(11)9-13(12,2)3/h4,10-11H,5-9H2,1-3H3/q+1/b12-4+
InChIKeyLNFKYAYQDNIMBB-UUILKARUSA-N
MW197.28 g/mol
LogP3.99
Rot. Bonds

About (3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium

(3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium (PubChem CID 164669825) has the molecular formula C12H22P+ and a molecular weight of 197.28 g/mol. Its IUPAC name is (3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium.

Molecular Properties

Compound Name(3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium
PubChem CID164669825
Molecular FormulaC12H22P+
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name(3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium
SMILESC/C=C1\C2CCCCC2C[P+]1(C)C
InChIInChI=1S/C12H22P/c1-4-12-11-8-6-5-7-10(11)9-13(12,2)3/h4,10-11H,5-9H2,1-3H3/q+1/b12-4+
InChIKeyLNFKYAYQDNIMBB-UUILKARUSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium with MolForge

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Related Compounds

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(3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene
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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium?
The IUPAC name of (3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium (CID 164669825) is (3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium.
What is the SMILES notation for (3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium?
The canonical SMILES for (3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium is C/C=C1\C2CCCCC2C[P+]1(C)C.
What is the InChIKey of (3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium?
The InChIKey is LNFKYAYQDNIMBB-UUILKARUSA-N. The full InChI is InChI=1S/C12H22P/c1-4-12-11-8-6-5-7-10(11)9-13(12,2)3/h4,10-11H,5-9H2,1-3H3/q+1/b12-4+.
What are the key properties of (3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium?
(3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium has a molecular weight of 197.28 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-isophosphindol-2-ium is sourced from PubChem (CID 164669825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).