3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid

C24H32O3 — CID 57168417

IUPAC3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid
SMILESCOC1(C(C)=CC(=O)O)C=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1
InChIInChI=1S/C24H32O3/c1-16(13-21(25)26)24(27-6)10-9-18(15-24)17-7-8-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-8,13-15H,9-12H2,1-6H3,(H,25,26)
InChIKeyPQKBICWOZRTYDJ-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.63
Rot. Bonds4

About 3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid

3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid (PubChem CID 57168417) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid
PubChem CID57168417
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid
SMILESCOC1(C(C)=CC(=O)O)C=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1
InChIInChI=1S/C24H32O3/c1-16(13-21(25)26)24(27-6)10-9-18(15-24)17-7-8-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-8,13-15H,9-12H2,1-6H3,(H,25,26)
InChIKeyPQKBICWOZRTYDJ-UHFFFAOYSA-N
XLogP5.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid?
The IUPAC name of 3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid (CID 57168417) is 3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid.
What is the SMILES notation for 3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid?
The canonical SMILES for 3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid is COC1(C(C)=CC(=O)O)C=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1.
What is the InChIKey of 3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid?
The InChIKey is PQKBICWOZRTYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-16(13-21(25)26)24(27-6)10-9-18(15-24)17-7-8-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-8,13-15H,9-12H2,1-6H3,(H,25,26).
What are the key properties of 3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid?
3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid has a molecular weight of 368.52 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-yl]but-2-enoic acid is sourced from PubChem (CID 57168417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).