(2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid

C24H30O2 — CID 173297500

IUPAC(2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid
SMILESC/C(C=CC=C1CCc2c1ccc1c2C(C)(C)CCC1(C)C)=C\C(=O)O
InChIInChI=1S/C24H30O2/c1-16(15-21(25)26)7-6-8-17-9-10-19-18(17)11-12-20-22(19)24(4,5)14-13-23(20,2)3/h6-8,11-12,15H,9-10,13-14H2,1-5H3,(H,25,26)/b7-6?,16-15+,17-8?
InChIKeyFWJCVGJFHDBKKY-OIXULHKKSA-N
MW350.50 g/mol
LogP5.95
Rot. Bonds3

About (2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid

(2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid (PubChem CID 173297500) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid
PubChem CID173297500
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name(2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid
SMILESC/C(C=CC=C1CCc2c1ccc1c2C(C)(C)CCC1(C)C)=C\C(=O)O
InChIInChI=1S/C24H30O2/c1-16(15-21(25)26)7-6-8-17-9-10-19-18(17)11-12-20-22(19)24(4,5)14-13-23(20,2)3/h6-8,11-12,15H,9-10,13-14H2,1-5H3,(H,25,26)/b7-6?,16-15+,17-8?
InChIKeyFWJCVGJFHDBKKY-OIXULHKKSA-N
XLogP5.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid
CID 173297647
(2Z)-3-methyl-6-(1,1,3,3-tetramethyl-2,6,7,8-tetrahydrocyclopenta[g]naphthalen-5-ylidene)hexa-2,4-dienoic acid
CID 173297429
3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
CID 57075355
3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid
CID 54490926
7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 54366013
(4E)-3-methyl-5-[(1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]penta-2,4-dienoic acid
CID 155293178
7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 54056410
(2E,4E)-3-methyl-5-[(2R)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]penta-2,4-dienoic acid
CID 143447931
3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
CID 54131093
(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 88786097
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
(2E,4E,6Z)-8,8,8-trifluoro-7-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 86594542

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid?
The IUPAC name of (2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid (CID 173297500) is (2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid?
The canonical SMILES for (2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid is C/C(C=CC=C1CCc2c1ccc1c2C(C)(C)CCC1(C)C)=C\C(=O)O.
What is the InChIKey of (2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid?
The InChIKey is FWJCVGJFHDBKKY-OIXULHKKSA-N. The full InChI is InChI=1S/C24H30O2/c1-16(15-21(25)26)7-6-8-17-9-10-19-18(17)11-12-20-22(19)24(4,5)14-13-23(20,2)3/h6-8,11-12,15H,9-10,13-14H2,1-5H3,(H,25,26)/b7-6?,16-15+,17-8?.
What are the key properties of (2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid?
(2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid has a molecular weight of 350.50 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-6-(6,6,9,9-tetramethyl-1,2,7,8-tetrahydrocyclopenta[a]naphthalen-3-ylidene)hexa-2,4-dienoic acid is sourced from PubChem (CID 173297500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).