(2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid

C27H36O2 — CID 173297647

IUPAC(2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid
SMILESC/C(C=CC=C1c2cc3c(cc2CCC1(C)C)C(C)(C)CCC3(C)C)=C\C(=O)O
InChIInChI=1S/C27H36O2/c1-18(15-24(28)29)9-8-10-21-20-17-23-22(16-19(20)11-12-25(21,2)3)26(4,5)13-14-27(23,6)7/h8-10,15-17H,11-14H2,1-7H3,(H,28,29)/b9-8?,18-15+,21-10?
InChIKeyOVZRHVOPKFPJNX-FQZXSFMJSA-N
MW392.58 g/mol
LogP6.98
Rot. Bonds3

About (2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid

(2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid (PubChem CID 173297647) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is (2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid
PubChem CID173297647
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name(2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid
SMILESC/C(C=CC=C1c2cc3c(cc2CCC1(C)C)C(C)(C)CCC3(C)C)=C\C(=O)O
InChIInChI=1S/C27H36O2/c1-18(15-24(28)29)9-8-10-21-20-17-23-22(16-19(20)11-12-25(21,2)3)26(4,5)13-14-27(23,6)7/h8-10,15-17H,11-14H2,1-7H3,(H,28,29)/b9-8?,18-15+,21-10?
InChIKeyOVZRHVOPKFPJNX-FQZXSFMJSA-N
XLogP6.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.98
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

(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-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid
CID 54490926
(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
(2E,4E)-3-methyl-6-(5,5,8,8-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[b]naphthalen-3-yl)hexa-2,4-dienoic acid
CID 87930580
3-methyl-6-(5,5,8,8-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[b]naphthalen-3-yl)hexa-2,4-dienoic acid
CID 173196874
3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
CID 54131093
7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 54366013
(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 88786097
3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 123200004
(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
3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
CID 57075355
(2E,4E,6Z,8E)-9-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 11406304

Frequently Asked Questions

What is the IUPAC name of (2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid?
The IUPAC name of (2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid (CID 173297647) is (2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid?
The canonical SMILES for (2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid is C/C(C=CC=C1c2cc3c(cc2CCC1(C)C)C(C)(C)CCC3(C)C)=C\C(=O)O.
What is the InChIKey of (2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid?
The InChIKey is OVZRHVOPKFPJNX-FQZXSFMJSA-N. The full InChI is InChI=1S/C27H36O2/c1-18(15-24(28)29)9-8-10-21-20-17-23-22(16-19(20)11-12-25(21,2)3)26(4,5)13-14-27(23,6)7/h8-10,15-17H,11-14H2,1-7H3,(H,28,29)/b9-8?,18-15+,21-10?.
What are the key properties of (2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid?
(2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid has a molecular weight of 392.58 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(2,2,5,5,8,8-hexamethyl-3,4,6,7-tetrahydroanthracen-1-ylidene)-3-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 173297647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).