1,3-bis(prop-1-enoxy)butane

C10H18O2 — CID 87913392

IUPAC1,3-bis(prop-1-enoxy)butane
SMILESCC=COCCC(C)OC=CC
InChIInChI=1S/C10H18O2/c1-4-7-11-9-6-10(3)12-8-5-2/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyBXHIIKMCQDFFCH-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.87
Rot. Bonds6

About 1,3-bis(prop-1-enoxy)butane

1,3-bis(prop-1-enoxy)butane (PubChem CID 87913392) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1,3-bis(prop-1-enoxy)butane.

Molecular Properties

Compound Name1,3-bis(prop-1-enoxy)butane
PubChem CID87913392
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1,3-bis(prop-1-enoxy)butane
SMILESCC=COCCC(C)OC=CC
InChIInChI=1S/C10H18O2/c1-4-7-11-9-6-10(3)12-8-5-2/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyBXHIIKMCQDFFCH-UHFFFAOYSA-N
XLogP2.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.87
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 1,3-bis(prop-1-enoxy)butane?
The IUPAC name of 1,3-bis(prop-1-enoxy)butane (CID 87913392) is 1,3-bis(prop-1-enoxy)butane.
What is the SMILES notation for 1,3-bis(prop-1-enoxy)butane?
The canonical SMILES for 1,3-bis(prop-1-enoxy)butane is CC=COCCC(C)OC=CC.
What is the InChIKey of 1,3-bis(prop-1-enoxy)butane?
The InChIKey is BXHIIKMCQDFFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-7-11-9-6-10(3)12-8-5-2/h4-5,7-8,10H,6,9H2,1-3H3.
What are the key properties of 1,3-bis(prop-1-enoxy)butane?
1,3-bis(prop-1-enoxy)butane has a molecular weight of 170.25 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-1-enoxy)butane is sourced from PubChem (CID 87913392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).