1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene

C68H94O12 — CID 161131960

IUPAC1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene
SMILESC=CCOc1ccc(OCCC)cc1.C=CCOc1cccc(OCCC)c1.C=CCOc1ccccc1OCCC.CCCCOc1ccccc1OCCC.CCCOc1ccc(OC)cc1.CCOc1ccc(OC)cc1
InChIInChI=1S/C13H20O2.3C12H16O2.C10H14O2.C9H12O2/c1-3-5-11-15-13-9-7-6-8-12(13)14-10-4-2;1-3-9-13-11-5-7-12(8-6-11)14-10-4-2;1-3-9-13-11-7-5-6-8-12(11)14-10-4-2;1-3-8-13-11-6-5-7-12(10-11)14-9-4-2;1-3-8-12-10-6-4-9(11-2)5-7-10;1-3-11-9-6-4-8(10-2)5-7-9/h6-9H,3-5,10-11H2,1-2H3;2*3,5-8H,1,4,9-10H2,2H3;3,5-7,10H,1,4,8-9H2,2H3;4-7H,3,8H2,1-2H3;4-7H,3H2,1-2H3
InChIKeyUMHQIKMMKPMZFJ-UHFFFAOYSA-N
MW1103.49 g/mol
LogP17.35
Rot. Bonds32

About 1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene

1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene (PubChem CID 161131960) has the molecular formula C68H94O12 and a molecular weight of 1103.49 g/mol. Its IUPAC name is 1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene.

Molecular Properties

Compound Name1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene
PubChem CID161131960
Molecular FormulaC68H94O12
Molecular Weight1103.49 g/mol
Exact Mass1102.67
IUPAC Name1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene
SMILESC=CCOc1ccc(OCCC)cc1.C=CCOc1cccc(OCCC)c1.C=CCOc1ccccc1OCCC.CCCCOc1ccccc1OCCC.CCCOc1ccc(OC)cc1.CCOc1ccc(OC)cc1
InChIInChI=1S/C13H20O2.3C12H16O2.C10H14O2.C9H12O2/c1-3-5-11-15-13-9-7-6-8-12(13)14-10-4-2;1-3-9-13-11-5-7-12(8-6-11)14-10-4-2;1-3-9-13-11-7-5-6-8-12(11)14-10-4-2;1-3-8-13-11-6-5-7-12(10-11)14-9-4-2;1-3-8-12-10-6-4-9(11-2)5-7-10;1-3-11-9-6-4-8(10-2)5-7-9/h6-9H,3-5,10-11H2,1-2H3;2*3,5-8H,1,4,9-10H2,2H3;3,5-7,10H,1,4,8-9H2,2H3;4-7H,3,8H2,1-2H3;4-7H,3H2,1-2H3
InChIKeyUMHQIKMMKPMZFJ-UHFFFAOYSA-N
XLogP17.35
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.49
LogP ≤ 517.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene?
The IUPAC name of 1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene (CID 161131960) is 1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene.
What is the SMILES notation for 1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene?
The canonical SMILES for 1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene is C=CCOc1ccc(OCCC)cc1.C=CCOc1cccc(OCCC)c1.C=CCOc1ccccc1OCCC.CCCCOc1ccccc1OCCC.CCCOc1ccc(OC)cc1.CCOc1ccc(OC)cc1.
What is the InChIKey of 1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene?
The InChIKey is UMHQIKMMKPMZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2.3C12H16O2.C10H14O2.C9H12O2/c1-3-5-11-15-13-9-7-6-8-12(13)14-10-4-2;1-3-9-13-11-5-7-12(8-6-11)14-10-4-2;1-3-9-13-11-7-5-6-8-12(11)14-10-4-2;1-3-8-13-11-6-5-7-12(10-11)14-9-4-2;1-3-8-12-10-6-4-9(11-2)5-7-10;1-3-11-9-6-4-8(10-2)5-7-9/h6-9H,3-5,10-11H2,1-2H3;2*3,5-8H,1,4,9-10H2,2H3;3,5-7,10H,1,4,8-9H2,2H3;4-7H,3,8H2,1-2H3;4-7H,3H2,1-2H3.
What are the key properties of 1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene?
1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene has a molecular weight of 1103.49 g/mol, XLogP of 17.35, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-propoxybenzene;1-ethoxy-4-methoxybenzene;1-methoxy-4-propoxybenzene;1-prop-2-enoxy-2-propoxybenzene;1-prop-2-enoxy-3-propoxybenzene;1-prop-2-enoxy-4-propoxybenzene is sourced from PubChem (CID 161131960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).