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

C25H36O3 — CID 57052594

IUPAC3-[1-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid
SMILESCOC1(C(C)=CC(=O)O)CCC(c2cc3c(cc2C)C(C)(C)CCC3(C)C)C1
InChIInChI=1S/C25H36O3/c1-16-12-20-21(24(5,6)11-10-23(20,3)4)14-19(16)18-8-9-25(15-18,28-7)17(2)13-22(26)27/h12-14,18H,8-11,15H2,1-7H3,(H,26,27)
InChIKeyYKGPKJNSYMLNEQ-UHFFFAOYSA-N
MW384.56 g/mol
LogP6.03
Rot. Bonds4

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

3-[1-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid (PubChem CID 57052594) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 3-[1-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid.

Molecular Properties

Compound Name3-[1-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid
PubChem CID57052594
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name3-[1-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid
SMILESCOC1(C(C)=CC(=O)O)CCC(c2cc3c(cc2C)C(C)(C)CCC3(C)C)C1
InChIInChI=1S/C25H36O3/c1-16-12-20-21(24(5,6)11-10-23(20,3)4)14-19(16)18-8-9-25(15-18,28-7)17(2)13-22(26)27/h12-14,18H,8-11,15H2,1-7H3,(H,26,27)
InChIKeyYKGPKJNSYMLNEQ-UHFFFAOYSA-N
XLogP6.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.03
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-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid?
The IUPAC name of 3-[1-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid (CID 57052594) is 3-[1-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid.
What is the SMILES notation for 3-[1-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid?
The canonical SMILES for 3-[1-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid is COC1(C(C)=CC(=O)O)CCC(c2cc3c(cc2C)C(C)(C)CCC3(C)C)C1.
What is the InChIKey of 3-[1-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid?
The InChIKey is YKGPKJNSYMLNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3/c1-16-12-20-21(24(5,6)11-10-23(20,3)4)14-19(16)18-8-9-25(15-18,28-7)17(2)13-22(26)27/h12-14,18H,8-11,15H2,1-7H3,(H,26,27).
What are the key properties of 3-[1-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid?
3-[1-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid has a molecular weight of 384.56 g/mol, XLogP of 6.03, 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-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopentyl]but-2-enoic acid is sourced from PubChem (CID 57052594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).