propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate

C31H54O5 — CID 59823858

IUPACpropan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@@H]2C(C/C=C\CCCC(=O)OC(C)C)C(=O)C[C@H]2CC(C)C)OCCO1
InChIInChI=1S/C31H54O5/c1-6-7-8-11-14-18-31(34-20-21-35-31)19-17-27-26(22-24(2)3)23-29(32)28(27)15-12-9-10-13-16-30(33)36-25(4)5/h9,12,24-28H,6-8,10-11,13-23H2,1-5H3/b12-9-/t26-,27+,28?/m1/s1
InChIKeySHAUKJAOHGXXRV-UALKJRQQSA-N
MW506.77 g/mol
LogP7.81
Rot. Bonds18

About propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 59823858) has the molecular formula C31H54O5 and a molecular weight of 506.77 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate
PubChem CID59823858
Molecular FormulaC31H54O5
Molecular Weight506.77 g/mol
Exact Mass506.40
IUPAC Namepropan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@@H]2C(C/C=C\CCCC(=O)OC(C)C)C(=O)C[C@H]2CC(C)C)OCCO1
InChIInChI=1S/C31H54O5/c1-6-7-8-11-14-18-31(34-20-21-35-31)19-17-27-26(22-24(2)3)23-29(32)28(27)15-12-9-10-13-16-30(33)36-25(4)5/h9,12,24-28H,6-8,10-11,13-23H2,1-5H3/b12-9-/t26-,27+,28?/m1/s1
InChIKeySHAUKJAOHGXXRV-UALKJRQQSA-N
XLogP7.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyloxy-7-[(1R,2R,3R)-3-(fluoromethyl)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 68146784
Heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13465314
5'-Methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione
CID 134975386
(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 162402217
ethyl (5R,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10567107
ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10828926
methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11747115
Isopropyl (Z)-7-[(1R,2S)-2-(3,3-ethylenedioxydecyl)-5-oxocyclopent-3-enyl]hept-5-enoate
CID 12015883
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate
CID 20714519
2-(7-Oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20736047
(1-Ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
CID 22456938
1,3-Dioxan-5-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate
CID 22713058

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate (CID 59823858) is propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate is CCCCCCCC1(CC[C@@H]2C(C/C=C\CCCC(=O)OC(C)C)C(=O)C[C@H]2CC(C)C)OCCO1.
What is the InChIKey of propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is SHAUKJAOHGXXRV-UALKJRQQSA-N. The full InChI is InChI=1S/C31H54O5/c1-6-7-8-11-14-18-31(34-20-21-35-31)19-17-27-26(22-24(2)3)23-29(32)28(27)15-12-9-10-13-16-30(33)36-25(4)5/h9,12,24-28H,6-8,10-11,13-23H2,1-5H3/b12-9-/t26-,27+,28?/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 506.77 g/mol, XLogP of 7.81, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 59823858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).