(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid

C20H30O4 — CID 38355689

IUPAC(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid
SMILESCC1=CCC[C@H]2[C@@](C)(CC/C(=C\C(=O)O)C(=O)O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C20H30O4/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15(18(23)24)12-17(21)22/h6,12,14,16H,5,7-11H2,1-4H3,(H,21,22)(H,23,24)/b15-12+/t14-,16+,19+,20-/m0/s1
InChIKeyJJZXZBHVKDHJKT-ATKAFDIMSA-N
MW334.46 g/mol
LogP4.66
Rot. Bonds5

About (E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid

(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid (PubChem CID 38355689) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid
PubChem CID38355689
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid
SMILESCC1=CCC[C@H]2[C@@](C)(CC/C(=C\C(=O)O)C(=O)O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C20H30O4/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15(18(23)24)12-17(21)22/h6,12,14,16H,5,7-11H2,1-4H3,(H,21,22)(H,23,24)/b15-12+/t14-,16+,19+,20-/m0/s1
InChIKeyJJZXZBHVKDHJKT-ATKAFDIMSA-N
XLogP4.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid?
The IUPAC name of (E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid (CID 38355689) is (E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid is CC1=CCC[C@H]2[C@@](C)(CC/C(=C\C(=O)O)C(=O)O)[C@@H](C)CC[C@]12C.
What is the InChIKey of (E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid?
The InChIKey is JJZXZBHVKDHJKT-ATKAFDIMSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15(18(23)24)12-17(21)22/h6,12,14,16H,5,7-11H2,1-4H3,(H,21,22)(H,23,24)/b15-12+/t14-,16+,19+,20-/m0/s1.
What are the key properties of (E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid?
(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid has a molecular weight of 334.46 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid is sourced from PubChem (CID 38355689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).