(1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid

C14H20O5 — CID 155553571

IUPAC(1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid
SMILESCC(=O)[C@@H]1C[C@H](C(=O)O)[C@@]1(C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C14H20O5/c1-8(12(16)17)5-4-6-14(3)10(9(2)15)7-11(14)13(18)19/h5,10-11H,4,6-7H2,1-3H3,(H,16,17)(H,18,19)/b8-5+/t10-,11+,14-/m0/s1
InChIKeyUDZRBDXBUYNBCW-NUZNSSQYSA-N
MW268.31 g/mol
LogP2.11
Rot. Bonds6

About (1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid

(1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 155553571) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid
PubChem CID155553571
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid
SMILESCC(=O)[C@@H]1C[C@H](C(=O)O)[C@@]1(C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C14H20O5/c1-8(12(16)17)5-4-6-14(3)10(9(2)15)7-11(14)13(18)19/h5,10-11H,4,6-7H2,1-3H3,(H,16,17)(H,18,19)/b8-5+/t10-,11+,14-/m0/s1
InChIKeyUDZRBDXBUYNBCW-NUZNSSQYSA-N
XLogP2.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

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Triptoquinone A
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Myrtenic acid
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(1S,2S,3R)-3-[(1S)-1-carboxy-1-hydroxyethyl]-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid
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(3aR,5E,9Z,12aS)-1-isopropyl-3a,6-dimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid
CID 5316958

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid?
The IUPAC name of (1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid (CID 155553571) is (1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid is CC(=O)[C@@H]1C[C@H](C(=O)O)[C@@]1(C)CC/C=C(\C)C(=O)O.
What is the InChIKey of (1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid?
The InChIKey is UDZRBDXBUYNBCW-NUZNSSQYSA-N. The full InChI is InChI=1S/C14H20O5/c1-8(12(16)17)5-4-6-14(3)10(9(2)15)7-11(14)13(18)19/h5,10-11H,4,6-7H2,1-3H3,(H,16,17)(H,18,19)/b8-5+/t10-,11+,14-/m0/s1.
What are the key properties of (1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid?
(1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 155553571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).