2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal

C21H29FO3 — CID 72647296

IUPAC2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal
SMILESCCC(=C(F)C=O)c1cc2c(cc1OCOC)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H29FO3/c1-7-14(18(22)12-23)15-10-16-17(11-19(15)25-13-24-6)21(4,5)9-8-20(16,2)3/h10-12H,7-9,13H2,1-6H3
InChIKeyUOTZKDDYWTZDAN-UHFFFAOYSA-N
MW348.46 g/mol
LogP5.31
Rot. Bonds6

About 2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal

2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal (PubChem CID 72647296) has the molecular formula C21H29FO3 and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal.

Molecular Properties

Compound Name2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal
PubChem CID72647296
Molecular FormulaC21H29FO3
Molecular Weight348.46 g/mol
Exact Mass348.21
IUPAC Name2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal
SMILESCCC(=C(F)C=O)c1cc2c(cc1OCOC)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H29FO3/c1-7-14(18(22)12-23)15-10-16-17(11-19(15)25-13-24-6)21(4,5)9-8-20(16,2)3/h10-12H,7-9,13H2,1-6H3
InChIKeyUOTZKDDYWTZDAN-UHFFFAOYSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal?
The IUPAC name of 2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal (CID 72647296) is 2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal.
What is the SMILES notation for 2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal?
The canonical SMILES for 2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal is CCC(=C(F)C=O)c1cc2c(cc1OCOC)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal?
The InChIKey is UOTZKDDYWTZDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO3/c1-7-14(18(22)12-23)15-10-16-17(11-19(15)25-13-24-6)21(4,5)9-8-20(16,2)3/h10-12H,7-9,13H2,1-6H3.
What are the key properties of 2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal?
2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal has a molecular weight of 348.46 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]pent-2-enal is sourced from PubChem (CID 72647296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).