lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene

C13H17LiO2 — CID 166442817

IUPAClithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene
SMILES[C-]#CCCCC1=CC2(CCC1)OCCO2.[Li+]
InChIInChI=1S/C13H17O2.Li/c1-2-3-4-6-12-7-5-8-13(11-12)14-9-10-15-13;/h11H,3-10H2;/q-1;+1
InChIKeyCRXYSSAFKDRONI-UHFFFAOYSA-N
MW212.22 g/mol
LogP-0.40
Rot. Bonds3

About lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene

lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 166442817) has the molecular formula C13H17LiO2 and a molecular weight of 212.22 g/mol. Its IUPAC name is lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Namelithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene
PubChem CID166442817
Molecular FormulaC13H17LiO2
Molecular Weight212.22 g/mol
Exact Mass212.14
IUPAC Namelithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene
SMILES[C-]#CCCCC1=CC2(CCC1)OCCO2.[Li+]
InChIInChI=1S/C13H17O2.Li/c1-2-3-4-6-12-7-5-8-13(11-12)14-9-10-15-13;/h11H,3-10H2;/q-1;+1
InChIKeyCRXYSSAFKDRONI-UHFFFAOYSA-N
XLogP-0.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene with MolForge

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Launch Full Analysis

Related Compounds

7-Methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 11137430
7-Pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 85819494
(4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane
CID 24766767
7-Ethyl-1,4-dioxaspiro[4.5]dec-6-ene;iodozinc(1+)
CID 166436839
1-Acetylcyclohexene ethyleneacetal
CID 10678693
7-(3-Iodopropyl)-1,4-dioxaspiro[4.5]dec-6-ene
CID 11266807
Lcgpgdqqgcbliv-uhfffaoysa-
CID 21728965
8-(3,6-dihydro-2H-pyran-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene
CID 58562577
6-Ethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 85585664
Ethane;7-methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 141789084
4'-methylspiro[1,3-dioxolane-2,7'-2,3,5,6-tetrahydro-1H-naphthalene]
CID 143531220
2-(Cyclohexen-1-yl)-4-methylidene-1,3-dioxolane
CID 10558999

Frequently Asked Questions

What is the IUPAC name of lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene?
The IUPAC name of lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene (CID 166442817) is lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene.
What is the SMILES notation for lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene?
The canonical SMILES for lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene is [C-]#CCCCC1=CC2(CCC1)OCCO2.[Li+].
What is the InChIKey of lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene?
The InChIKey is CRXYSSAFKDRONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O2.Li/c1-2-3-4-6-12-7-5-8-13(11-12)14-9-10-15-13;/h11H,3-10H2;/q-1;+1.
What are the key properties of lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene?
lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 212.22 g/mol, XLogP of -0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 7-pent-4-ynyl-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 166442817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).