cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate

C18H30O4 — CID 74765979

IUPACcis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate
SMILESC=C[C@H]1CC(C(=O)CCCC)(C(=O)OC)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C18H30O4/c1-7-9-10-15(19)18(16(20)21-6)11-13(8-2)14(12-18)22-17(3,4)5/h8,13-14H,2,7,9-12H2,1,3-6H3/t13-,14-,18?/m0/s1
InChIKeyPDXQLGUQUXEIAY-QPKCZYJBSA-N
MW310.43 g/mol
LogP3.68
Rot. Bonds7

About cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate

cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate (PubChem CID 74765979) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate
PubChem CID74765979
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namecis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate
SMILESC=C[C@H]1CC(C(=O)CCCC)(C(=O)OC)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C18H30O4/c1-7-9-10-15(19)18(16(20)21-6)11-13(8-2)14(12-18)22-17(3,4)5/h8,13-14H,2,7,9-12H2,1,3-6H3/t13-,14-,18?/m0/s1
InChIKeyPDXQLGUQUXEIAY-QPKCZYJBSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate (CID 74765979) is cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate is C=C[C@H]1CC(C(=O)CCCC)(C(=O)OC)C[C@@H]1OC(C)(C)C.
What is the InChIKey of cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate?
The InChIKey is PDXQLGUQUXEIAY-QPKCZYJBSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-9-10-15(19)18(16(20)21-6)11-13(8-2)14(12-18)22-17(3,4)5/h8,13-14H,2,7,9-12H2,1,3-6H3/t13-,14-,18?/m0/s1.
What are the key properties of cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate?
cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]-1-pentanoylcyclopentane-1-carboxylate is sourced from PubChem (CID 74765979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).