3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid

C26H34O2 — CID 57002776

IUPAC3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid
SMILESCC(=CC(=O)O)C=C1CCC2(c3cc4c(cc3C)C(C)(C)CCC4(C)C)CC12
InChIInChI=1S/C26H34O2/c1-16(12-23(27)28)11-18-7-8-26(15-22(18)26)19-14-21-20(13-17(19)2)24(3,4)9-10-25(21,5)6/h11-14,22H,7-10,15H2,1-6H3,(H,27,28)
InChIKeyZPJOHBXGVITPHR-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.35
Rot. Bonds3

About 3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid

3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid (PubChem CID 57002776) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid
PubChem CID57002776
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid
SMILESCC(=CC(=O)O)C=C1CCC2(c3cc4c(cc3C)C(C)(C)CCC4(C)C)CC12
InChIInChI=1S/C26H34O2/c1-16(12-23(27)28)11-18-7-8-26(15-22(18)26)19-14-21-20(13-17(19)2)24(3,4)9-10-25(21,5)6/h11-14,22H,7-10,15H2,1-6H3,(H,27,28)
InChIKeyZPJOHBXGVITPHR-UHFFFAOYSA-N
XLogP6.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid (CID 57002776) is 3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid is CC(=CC(=O)O)C=C1CCC2(c3cc4c(cc3C)C(C)(C)CCC4(C)C)CC12.
What is the InChIKey of 3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid?
The InChIKey is ZPJOHBXGVITPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-16(12-23(27)28)11-18-7-8-26(15-22(18)26)19-14-21-20(13-17(19)2)24(3,4)9-10-25(21,5)6/h11-14,22H,7-10,15H2,1-6H3,(H,27,28).
What are the key properties of 3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid?
3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid has a molecular weight of 378.56 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]but-2-enoic acid is sourced from PubChem (CID 57002776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).