2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol

C17H26O4 — CID 66624794

IUPAC2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol
SMILESCCC(OC)Oc1cc(C=C(CO)C(C)C)ccc1OC
InChIInChI=1S/C17H26O4/c1-6-17(20-5)21-16-10-13(7-8-15(16)19-4)9-14(11-18)12(2)3/h7-10,12,17-18H,6,11H2,1-5H3
InChIKeyQRLBMHUJMNEQJD-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.49
Rot. Bonds8

About 2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol

2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol (PubChem CID 66624794) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol
PubChem CID66624794
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol
SMILESCCC(OC)Oc1cc(C=C(CO)C(C)C)ccc1OC
InChIInChI=1S/C17H26O4/c1-6-17(20-5)21-16-10-13(7-8-15(16)19-4)9-14(11-18)12(2)3/h7-10,12,17-18H,6,11H2,1-5H3
InChIKeyQRLBMHUJMNEQJD-UHFFFAOYSA-N
XLogP3.49
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol?
The IUPAC name of 2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol (CID 66624794) is 2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol is CCC(OC)Oc1cc(C=C(CO)C(C)C)ccc1OC.
What is the InChIKey of 2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol?
The InChIKey is QRLBMHUJMNEQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-17(20-5)21-16-10-13(7-8-15(16)19-4)9-14(11-18)12(2)3/h7-10,12,17-18H,6,11H2,1-5H3.
What are the key properties of 2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol?
2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol has a molecular weight of 294.39 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-(1-methoxypropoxy)phenyl]methylidene]-3-methylbutan-1-ol is sourced from PubChem (CID 66624794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).