(3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene

C18H22O2 — CID 16758919

IUPAC(3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene
SMILESCC#CCOCC/C=C1/c2ccccc2C(OC)C1C
InChIInChI=1S/C18H22O2/c1-4-5-12-20-13-8-11-15-14(2)18(19-3)17-10-7-6-9-16(15)17/h6-7,9-11,14,18H,8,12-13H2,1-3H3/b15-11+
InChIKeyWIKBRMUYFUUQKZ-RVDMUPIBSA-N
MW270.37 g/mol
LogP3.84
Rot. Bonds5

About (3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene

(3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene (PubChem CID 16758919) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene.

Molecular Properties

Compound Name(3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene
PubChem CID16758919
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene
SMILESCC#CCOCC/C=C1/c2ccccc2C(OC)C1C
InChIInChI=1S/C18H22O2/c1-4-5-12-20-13-8-11-15-14(2)18(19-3)17-10-7-6-9-16(15)17/h6-7,9-11,14,18H,8,12-13H2,1-3H3/b15-11+
InChIKeyWIKBRMUYFUUQKZ-RVDMUPIBSA-N
XLogP3.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene?
The IUPAC name of (3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene (CID 16758919) is (3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene.
What is the SMILES notation for (3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene?
The canonical SMILES for (3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene is CC#CCOCC/C=C1/c2ccccc2C(OC)C1C.
What is the InChIKey of (3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene?
The InChIKey is WIKBRMUYFUUQKZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H22O2/c1-4-5-12-20-13-8-11-15-14(2)18(19-3)17-10-7-6-9-16(15)17/h6-7,9-11,14,18H,8,12-13H2,1-3H3/b15-11+.
What are the key properties of (3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene?
(3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene has a molecular weight of 270.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene is sourced from PubChem (CID 16758919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).