(2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid

C15H20O5 — CID 124767775

IUPAC(2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C15H20O5/c1-14(2)10-4-5-15(14,3)12(18)9(10)6-8(13(19)20)7-11(16)17/h6,8,10H,4-5,7H2,1-3H3,(H,16,17)(H,19,20)/b9-6-/t8-,10+,15-/m1/s1
InChIKeyFAIFKXVFDPTYBI-MXSDIXFVSA-N
MW280.32 g/mol
LogP2.11
Rot. Bonds4

About (2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid

(2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid (PubChem CID 124767775) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid
PubChem CID124767775
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C15H20O5/c1-14(2)10-4-5-15(14,3)12(18)9(10)6-8(13(19)20)7-11(16)17/h6,8,10H,4-5,7H2,1-3H3,(H,16,17)(H,19,20)/b9-6-/t8-,10+,15-/m1/s1
InChIKeyFAIFKXVFDPTYBI-MXSDIXFVSA-N
XLogP2.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(E)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanoic acid
CID 124527946
(2R)-4-methyl-2-[(E)-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoic acid
CID 7159042
(2S)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoic acid
CID 124768687
(2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 23310143
ethyl (2S)-4-methyl-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 124768036
ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 23310126
(2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
CID 50936616
ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
CID 124768022
(2Z)-2-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 98103226
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 163169608
ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
CID 124527942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid?
The IUPAC name of (2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid (CID 124767775) is (2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid.
What is the SMILES notation for (2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid?
The canonical SMILES for (2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid is CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid?
The InChIKey is FAIFKXVFDPTYBI-MXSDIXFVSA-N. The full InChI is InChI=1S/C15H20O5/c1-14(2)10-4-5-15(14,3)12(18)9(10)6-8(13(19)20)7-11(16)17/h6,8,10H,4-5,7H2,1-3H3,(H,16,17)(H,19,20)/b9-6-/t8-,10+,15-/m1/s1.
What are the key properties of (2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid?
(2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid has a molecular weight of 280.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid is sourced from PubChem (CID 124767775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).