(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

C24H32O2 — CID 87930580

IUPAC(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
SMILESCC(/C=C/CC1CCc2cc3c(cc21)C(C)(C)CCC3(C)C)=C\C(=O)O
InChIInChI=1S/C24H32O2/c1-16(13-22(25)26)7-6-8-17-9-10-18-14-20-21(15-19(17)18)24(4,5)12-11-23(20,2)3/h6-7,13-15,17H,8-12H2,1-5H3,(H,25,26)/b7-6+,16-13+
InChIKeyOWDPUXAMBXGQSM-SNRYRNFVSA-N
MW352.52 g/mol
LogP6.04
Rot. Bonds4

About (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

(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 (PubChem CID 87930580) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87930580
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name(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
SMILESCC(/C=C/CC1CCc2cc3c(cc21)C(C)(C)CCC3(C)C)=C\C(=O)O
InChIInChI=1S/C24H32O2/c1-16(13-22(25)26)7-6-8-17-9-10-18-14-20-21(15-19(17)18)24(4,5)12-11-23(20,2)3/h6-7,13-15,17H,8-12H2,1-5H3,(H,25,26)/b7-6+,16-13+
InChIKeyOWDPUXAMBXGQSM-SNRYRNFVSA-N
XLogP6.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.04
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(/C=C/CC1CCc2cc3c(cc21)C(C)(C)CCC3(C)C)=C\C(=O)O.
What is the InChIKey of (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?
The InChIKey is OWDPUXAMBXGQSM-SNRYRNFVSA-N. The full InChI is InChI=1S/C24H32O2/c1-16(13-22(25)26)7-6-8-17-9-10-18-14-20-21(15-19(17)18)24(4,5)12-11-23(20,2)3/h6-7,13-15,17H,8-12H2,1-5H3,(H,25,26)/b7-6+,16-13+.
What are the key properties of (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?
(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 has a molecular weight of 352.52 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87930580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).