1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene

C17H18O — CID 166851069

IUPAC1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene
SMILESC#CCOCc1cccc2c(C(C)C)cccc12
InChIInChI=1S/C17H18O/c1-4-11-18-12-14-7-5-10-17-15(13(2)3)8-6-9-16(14)17/h1,5-10,13H,11-12H2,2-3H3
InChIKeyFDCHRNDKRXIAGE-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.11
Rot. Bonds4

About 1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene

1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene (PubChem CID 166851069) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene.

Molecular Properties

Compound Name1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene
PubChem CID166851069
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene
SMILESC#CCOCc1cccc2c(C(C)C)cccc12
InChIInChI=1S/C17H18O/c1-4-11-18-12-14-7-5-10-17-15(13(2)3)8-6-9-16(14)17/h1,5-10,13H,11-12H2,2-3H3
InChIKeyFDCHRNDKRXIAGE-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene?
The IUPAC name of 1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene (CID 166851069) is 1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene.
What is the SMILES notation for 1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene?
The canonical SMILES for 1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene is C#CCOCc1cccc2c(C(C)C)cccc12.
What is the InChIKey of 1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene?
The InChIKey is FDCHRNDKRXIAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c1-4-11-18-12-14-7-5-10-17-15(13(2)3)8-6-9-16(14)17/h1,5-10,13H,11-12H2,2-3H3.
What are the key properties of 1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene?
1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene has a molecular weight of 238.33 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5-(prop-2-ynoxymethyl)naphthalene is sourced from PubChem (CID 166851069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).