4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid

C22H30O4 — CID 75231336

IUPAC4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid
SMILESCC(C=CC(=O)O)=C1C(=O)CC2C1(C)CCC1C(C)(C)C(=O)CCC12C
InChIInChI=1S/C22H30O4/c1-13(6-7-18(25)26)19-14(23)12-16-21(4)11-9-17(24)20(2,3)15(21)8-10-22(16,19)5/h6-7,15-16H,8-12H2,1-5H3,(H,25,26)
InChIKeyWDZPJYXYXAWZDI-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.34
Rot. Bonds2

About 4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid

4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid (PubChem CID 75231336) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid.

Molecular Properties

Compound Name4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid
PubChem CID75231336
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid
SMILESCC(C=CC(=O)O)=C1C(=O)CC2C1(C)CCC1C(C)(C)C(=O)CCC12C
InChIInChI=1S/C22H30O4/c1-13(6-7-18(25)26)19-14(23)12-16-21(4)11-9-17(24)20(2,3)15(21)8-10-22(16,19)5/h6-7,15-16H,8-12H2,1-5H3,(H,25,26)
InChIKeyWDZPJYXYXAWZDI-UHFFFAOYSA-N
XLogP4.34
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E,6E,8E,10Z)-10-[(3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid
CID 44566892
(3E,3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
CID 163089265
(3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
CID 44575708
(3Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-3,5-dien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
CID 162937246
3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
CID 163111202
(3aS,5aR,9aR,9bS)-3-acetyl-2-hydroxy-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
CID 146166911
(E)-3-[(1R,6S)-6-[(1Z)-1-[(3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]ethyl]-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methylprop-2-enoic acid
CID 163164881
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-2-oxo-3-[(E)-5-oxopent-3-en-2-ylidene]-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
CID 10384801
7-acetyloxy-3a,6,9a-trimethyl-3-(6-methyl-7-oxohepta-3,5-dien-2-ylidene)-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
CID 163090250
(2Z,4E,6E,8E,10E)-10-[(3aS,5aR,7S,9aR,9bS)-7-acetyloxy-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid
CID 162886151
10-(7-acetyloxy-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene)-2,6-dimethylundeca-2,4,6,8-tetraenoic acid
CID 73119477
4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid
CID 123579960

Frequently Asked Questions

What is the IUPAC name of 4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid?
The IUPAC name of 4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid (CID 75231336) is 4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid.
What is the SMILES notation for 4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid?
The canonical SMILES for 4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid is CC(C=CC(=O)O)=C1C(=O)CC2C1(C)CCC1C(C)(C)C(=O)CCC12C.
What is the InChIKey of 4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid?
The InChIKey is WDZPJYXYXAWZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-13(6-7-18(25)26)19-14(23)12-16-21(4)11-9-17(24)20(2,3)15(21)8-10-22(16,19)5/h6-7,15-16H,8-12H2,1-5H3,(H,25,26).
What are the key properties of 4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid?
4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid has a molecular weight of 358.48 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid is sourced from PubChem (CID 75231336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).