3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid

C23H32O3 — CID 70182546

IUPAC3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid
SMILESCOC1(C=CC(=O)O)CCCC1c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H32O3/c1-21(2)13-14-22(3,4)19-15-16(8-9-18(19)21)17-7-6-11-23(17,26-5)12-10-20(24)25/h8-10,12,15,17H,6-7,11,13-14H2,1-5H3,(H,24,25)
InChIKeyPEFCTZVYUUIOJA-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.33
Rot. Bonds4

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

3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid (PubChem CID 70182546) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid
PubChem CID70182546
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid
SMILESCOC1(C=CC(=O)O)CCCC1c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H32O3/c1-21(2)13-14-22(3,4)19-15-16(8-9-18(19)21)17-7-6-11-23(17,26-5)12-10-20(24)25/h8-10,12,15,17H,6-7,11,13-14H2,1-5H3,(H,24,25)
InChIKeyPEFCTZVYUUIOJA-UHFFFAOYSA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.33
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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Related Compounds

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CID 163093921
CID 44316525
CID 44316525
CID 44316543
CID 44316543
CID 44316544
CID 44316544
CID 44316756
CID 44316756
CID 44316796
CID 44316796
CID 44316811
CID 44316811
CID 85040139
CID 85040139

Frequently Asked Questions

What is the IUPAC name of 3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid?
The IUPAC name of 3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid (CID 70182546) is 3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid?
The canonical SMILES for 3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid is COC1(C=CC(=O)O)CCCC1c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid?
The InChIKey is PEFCTZVYUUIOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-21(2)13-14-22(3,4)19-15-16(8-9-18(19)21)17-7-6-11-23(17,26-5)12-10-20(24)25/h8-10,12,15,17H,6-7,11,13-14H2,1-5H3,(H,24,25).
What are the key properties of 3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid?
3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid has a molecular weight of 356.51 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methoxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]prop-2-enoic acid is sourced from PubChem (CID 70182546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).