1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane

C12H24O2 — CID 122536505

IUPAC1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane
SMILESC=CCOC(C)(C)CCOC(C)CC
InChIInChI=1S/C12H24O2/c1-6-9-14-12(4,5)8-10-13-11(3)7-2/h6,11H,1,7-10H2,2-5H3
InChIKeyCCEFYSBRCMQROK-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.17
Rot. Bonds8

About 1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane

1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane (PubChem CID 122536505) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane.

Molecular Properties

Compound Name1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane
PubChem CID122536505
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane
SMILESC=CCOC(C)(C)CCOC(C)CC
InChIInChI=1S/C12H24O2/c1-6-9-14-12(4,5)8-10-13-11(3)7-2/h6,11H,1,7-10H2,2-5H3
InChIKeyCCEFYSBRCMQROK-UHFFFAOYSA-N
XLogP3.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane?
The IUPAC name of 1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane (CID 122536505) is 1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane.
What is the SMILES notation for 1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane?
The canonical SMILES for 1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane is C=CCOC(C)(C)CCOC(C)CC.
What is the InChIKey of 1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane?
The InChIKey is CCEFYSBRCMQROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-6-9-14-12(4,5)8-10-13-11(3)7-2/h6,11H,1,7-10H2,2-5H3.
What are the key properties of 1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane?
1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane has a molecular weight of 200.32 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-3-methyl-3-prop-2-enoxybutane is sourced from PubChem (CID 122536505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).