2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid

C25H30O4 — CID 22634684

IUPAC2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cccc(-c2cc3c(cc2OCOC)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C25H30O4/c1-16(23(26)27)17-8-7-9-18(12-17)19-13-20-21(14-22(19)29-15-28-6)25(4,5)11-10-24(20,2)3/h7-9,12-14H,1,10-11,15H2,2-6H3,(H,26,27)
InChIKeyHZXVUINPRXPZLZ-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.78
Rot. Bonds6

About 2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid

2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid (PubChem CID 22634684) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid
PubChem CID22634684
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cccc(-c2cc3c(cc2OCOC)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C25H30O4/c1-16(23(26)27)17-8-7-9-18(12-17)19-13-20-21(14-22(19)29-15-28-6)25(4,5)11-10-24(20,2)3/h7-9,12-14H,1,10-11,15H2,2-6H3,(H,26,27)
InChIKeyHZXVUINPRXPZLZ-UHFFFAOYSA-N
XLogP5.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid (CID 22634684) is 2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid is C=C(C(=O)O)c1cccc(-c2cc3c(cc2OCOC)C(C)(C)CCC3(C)C)c1.
What is the InChIKey of 2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is HZXVUINPRXPZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-16(23(26)27)17-8-7-9-18(12-17)19-13-20-21(14-22(19)29-15-28-6)25(4,5)11-10-24(20,2)3/h7-9,12-14H,1,10-11,15H2,2-6H3,(H,26,27).
What are the key properties of 2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid?
2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 394.51 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22634684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).