1-(isocyanomethoxy)-3-methylbutane

C7H13NO — CID 168764258

IUPAC1-(isocyanomethoxy)-3-methylbutane
SMILES[C-]#[N+]COCCC(C)C
InChIInChI=1S/C7H13NO/c1-7(2)4-5-9-6-8-3/h7H,4-6H2,1-2H3
InChIKeyJXBSDZDNBFPLPN-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.93
Rot. Bonds4

About 1-(isocyanomethoxy)-3-methylbutane

1-(isocyanomethoxy)-3-methylbutane (PubChem CID 168764258) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-(isocyanomethoxy)-3-methylbutane.

Molecular Properties

Compound Name1-(isocyanomethoxy)-3-methylbutane
PubChem CID168764258
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-(isocyanomethoxy)-3-methylbutane
SMILES[C-]#[N+]COCCC(C)C
InChIInChI=1S/C7H13NO/c1-7(2)4-5-9-6-8-3/h7H,4-6H2,1-2H3
InChIKeyJXBSDZDNBFPLPN-UHFFFAOYSA-N
XLogP1.93
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
2-methyl-1-(3-methylbutoxy)propan-2-amine
CID 64537569
ethane;3-methyl-1-(2,2,2-trifluoroethoxy)butane
CID 153342663
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane
CID 171600515
3-methyl-1-[2-(2-methylpropoxy)ethoxy]butane
CID 90326526
1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane
CID 166562519
2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428229
2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium
CID 142623254
2-(3-methylbutoxy)acetonitrile
CID 24695649
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanomethoxy)-3-methylbutane?
The IUPAC name of 1-(isocyanomethoxy)-3-methylbutane (CID 168764258) is 1-(isocyanomethoxy)-3-methylbutane.
What is the SMILES notation for 1-(isocyanomethoxy)-3-methylbutane?
The canonical SMILES for 1-(isocyanomethoxy)-3-methylbutane is [C-]#[N+]COCCC(C)C.
What is the InChIKey of 1-(isocyanomethoxy)-3-methylbutane?
The InChIKey is JXBSDZDNBFPLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2)4-5-9-6-8-3/h7H,4-6H2,1-2H3.
What are the key properties of 1-(isocyanomethoxy)-3-methylbutane?
1-(isocyanomethoxy)-3-methylbutane has a molecular weight of 127.19 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanomethoxy)-3-methylbutane is sourced from PubChem (CID 168764258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).