butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane

C13H27InO2 — CID 150919009

IUPACbutyl-[4-(oxolan-2-ylmethoxy)butyl]indigane
SMILESCCCC[InH]CCCCOCC1CCCO1
InChIInChI=1S/C9H17O2.C4H9.In.H/c1-2-3-6-10-8-9-5-4-7-11-9;1-3-4-2;;/h9H,1-8H2;1,3-4H2,2H3;;
InChIKeyLDPSERIBHAIUNB-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.04
Rot. Bonds10

About butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane

butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane (PubChem CID 150919009) has the molecular formula C13H27InO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane.

Molecular Properties

Compound Namebutyl-[4-(oxolan-2-ylmethoxy)butyl]indigane
PubChem CID150919009
Molecular FormulaC13H27InO2
Molecular Weight330.18 g/mol
Exact Mass330.10
IUPAC Namebutyl-[4-(oxolan-2-ylmethoxy)butyl]indigane
SMILESCCCC[InH]CCCCOCC1CCCO1
InChIInChI=1S/C9H17O2.C4H9.In.H/c1-2-3-6-10-8-9-5-4-7-11-9;1-3-4-2;;/h9H,1-8H2;1,3-4H2,2H3;;
InChIKeyLDPSERIBHAIUNB-UHFFFAOYSA-N
XLogP3.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 88781024
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3-(oxan-2-ylmethoxy)propan-1-ol
CID 63054995
2-[2-(2-methoxyethoxy)ethoxymethyl]oxolane
CID 157159519
6-(oxolan-2-ylmethoxy)hexan-3-one
CID 106801896
N-ethyl-5-(oxan-2-ylmethoxy)pentan-1-amine
CID 62446418
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
2-[[(2R)-oxolan-2-yl]methoxy]ethylazanium
CID 7219875
2-(pentoxymethyl)oxirane
CID 160890113
2-[[(2R)-oxan-2-yl]methoxy]ethanol
CID 91298433
1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
2-(butoxymethyl)oxirane;oxonane
CID 20569142

Frequently Asked Questions

What is the IUPAC name of butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane?
The IUPAC name of butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane (CID 150919009) is butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane.
What is the SMILES notation for butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane?
The canonical SMILES for butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane is CCCC[InH]CCCCOCC1CCCO1.
What is the InChIKey of butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane?
The InChIKey is LDPSERIBHAIUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O2.C4H9.In.H/c1-2-3-6-10-8-9-5-4-7-11-9;1-3-4-2;;/h9H,1-8H2;1,3-4H2,2H3;;.
What are the key properties of butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane?
butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane has a molecular weight of 330.18 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[4-(oxolan-2-ylmethoxy)butyl]indigane is sourced from PubChem (CID 150919009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).