[3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol

C16H16O4 — CID 171756668

IUPAC[3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol
SMILESCC#Cc1cccc2cc(OCOC)cc(C(O)O)c12
InChIInChI=1S/C16H16O4/c1-3-5-11-6-4-7-12-8-13(20-10-19-2)9-14(15(11)12)16(17)18/h4,6-9,16-18H,10H2,1-2H3
InChIKeyKWIYGMSLEMWTQT-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.18
Rot. Bonds4

About [3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol

[3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol (PubChem CID 171756668) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is [3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol.

Molecular Properties

Compound Name[3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol
PubChem CID171756668
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name[3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol
SMILESCC#Cc1cccc2cc(OCOC)cc(C(O)O)c12
InChIInChI=1S/C16H16O4/c1-3-5-11-6-4-7-12-8-13(20-10-19-2)9-14(15(11)12)16(17)18/h4,6-9,16-18H,10H2,1-2H3
InChIKeyKWIYGMSLEMWTQT-UHFFFAOYSA-N
XLogP2.18
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol?
The IUPAC name of [3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol (CID 171756668) is [3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol.
What is the SMILES notation for [3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol?
The canonical SMILES for [3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol is CC#Cc1cccc2cc(OCOC)cc(C(O)O)c12.
What is the InChIKey of [3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol?
The InChIKey is KWIYGMSLEMWTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-3-5-11-6-4-7-12-8-13(20-10-19-2)9-14(15(11)12)16(17)18/h4,6-9,16-18H,10H2,1-2H3.
What are the key properties of [3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol?
[3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol has a molecular weight of 272.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethoxy)-8-prop-1-ynylnaphthalen-1-yl]methanediol is sourced from PubChem (CID 171756668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).