6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid

C28H35NO3 — CID 11178007

IUPAC6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid
SMILESCCCCOc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H35NO3/c1-6-7-14-32-24-16-22-21(27(2,3)12-13-28(22,4)5)15-20(24)25(18-8-9-18)23-11-10-19(17-29-23)26(30)31/h10-11,15-17H,6-9,12-14H2,1-5H3,(H,30,31)
InChIKeyRTYKCOJGCHYBLB-UHFFFAOYSA-N
MW433.59 g/mol
LogP6.90
Rot. Bonds7

About 6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid

6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid (PubChem CID 11178007) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid
PubChem CID11178007
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid
SMILESCCCCOc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H35NO3/c1-6-7-14-32-24-16-22-21(27(2,3)12-13-28(22,4)5)15-20(24)25(18-8-9-18)23-11-10-19(17-29-23)26(30)31/h10-11,15-17H,6-9,12-14H2,1-5H3,(H,30,31)
InChIKeyRTYKCOJGCHYBLB-UHFFFAOYSA-N
XLogP6.90
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid (CID 11178007) is 6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid is CCCCOc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C.
What is the InChIKey of 6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid?
The InChIKey is RTYKCOJGCHYBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c1-6-7-14-32-24-16-22-21(27(2,3)12-13-28(22,4)5)15-20(24)25(18-8-9-18)23-11-10-19(17-29-23)26(30)31/h10-11,15-17H,6-9,12-14H2,1-5H3,(H,30,31).
What are the key properties of 6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid?
6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid has a molecular weight of 433.59 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-butoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-cyclopropylidenemethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11178007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).