3-methyl-3-pentoxy-1-prop-1-enoxybutane

C13H26O2 — CID 123808475

IUPAC3-methyl-3-pentoxy-1-prop-1-enoxybutane
SMILESCC=COCCC(C)(C)OCCCCC
InChIInChI=1S/C13H26O2/c1-5-7-8-11-15-13(3,4)9-12-14-10-6-2/h6,10H,5,7-9,11-12H2,1-4H3
InChIKeyLYFOHKCZUWASMJ-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.91
Rot. Bonds9

About 3-methyl-3-pentoxy-1-prop-1-enoxybutane

3-methyl-3-pentoxy-1-prop-1-enoxybutane (PubChem CID 123808475) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-methyl-3-pentoxy-1-prop-1-enoxybutane.

Molecular Properties

Compound Name3-methyl-3-pentoxy-1-prop-1-enoxybutane
PubChem CID123808475
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-methyl-3-pentoxy-1-prop-1-enoxybutane
SMILESCC=COCCC(C)(C)OCCCCC
InChIInChI=1S/C13H26O2/c1-5-7-8-11-15-13(3,4)9-12-14-10-6-2/h6,10H,5,7-9,11-12H2,1-4H3
InChIKeyLYFOHKCZUWASMJ-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-pentoxy-1-prop-1-enoxybutane?
The IUPAC name of 3-methyl-3-pentoxy-1-prop-1-enoxybutane (CID 123808475) is 3-methyl-3-pentoxy-1-prop-1-enoxybutane.
What is the SMILES notation for 3-methyl-3-pentoxy-1-prop-1-enoxybutane?
The canonical SMILES for 3-methyl-3-pentoxy-1-prop-1-enoxybutane is CC=COCCC(C)(C)OCCCCC.
What is the InChIKey of 3-methyl-3-pentoxy-1-prop-1-enoxybutane?
The InChIKey is LYFOHKCZUWASMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-7-8-11-15-13(3,4)9-12-14-10-6-2/h6,10H,5,7-9,11-12H2,1-4H3.
What are the key properties of 3-methyl-3-pentoxy-1-prop-1-enoxybutane?
3-methyl-3-pentoxy-1-prop-1-enoxybutane has a molecular weight of 214.35 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-pentoxy-1-prop-1-enoxybutane is sourced from PubChem (CID 123808475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).