1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid

C16H26O5 — CID 20755378

IUPAC1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid
SMILESCOCC/C(=C\C1(C(=O)O)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26O5/c1-15(2,3)21-13(17)12(7-10-20-4)11-16(14(18)19)8-5-6-9-16/h11H,5-10H2,1-4H3,(H,18,19)/b12-11+
InChIKeyCYJWHHXCVOXOGC-VAWYXSNFSA-N
MW298.38 g/mol
LogP2.94
Rot. Bonds6

About 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid

1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid (PubChem CID 20755378) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid
PubChem CID20755378
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid
SMILESCOCC/C(=C\C1(C(=O)O)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26O5/c1-15(2,3)21-13(17)12(7-10-20-4)11-16(14(18)19)8-5-6-9-16/h11H,5-10H2,1-4H3,(H,18,19)/b12-11+
InChIKeyCYJWHHXCVOXOGC-VAWYXSNFSA-N
XLogP2.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid (CID 20755378) is 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid is COCC/C(=C\C1(C(=O)O)CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid?
The InChIKey is CYJWHHXCVOXOGC-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H26O5/c1-15(2,3)21-13(17)12(7-10-20-4)11-16(14(18)19)8-5-6-9-16/h11H,5-10H2,1-4H3,(H,18,19)/b12-11+.
What are the key properties of 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid?
1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 20755378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).