ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate

C23H40O5 — CID 10046319

IUPACethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate
SMILESCC/C=C\C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C23H40O5/c1-5-7-13-16-19(24)22-20(27-23(3,4)28-22)17-14-11-9-8-10-12-15-18-21(25)26-6-2/h7,13-14,17,19-20,22,24H,5-6,8-12,15-16,18H2,1-4H3/b13-7-,17-14-/t19-,20+,22-/m0/s1
InChIKeyBFGYNRACXULHRN-PGIYZAFPSA-N
MW396.57 g/mol
LogP5.07
Rot. Bonds14

About ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate

ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate (PubChem CID 10046319) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate.

Molecular Properties

Compound Nameethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate
PubChem CID10046319
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Nameethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate
SMILESCC/C=C\C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C23H40O5/c1-5-7-13-16-19(24)22-20(27-23(3,4)28-22)17-14-11-9-8-10-12-15-18-21(25)26-6-2/h7,13-14,17,19-20,22,24H,5-6,8-12,15-16,18H2,1-4H3/b13-7-,17-14-/t19-,20+,22-/m0/s1
InChIKeyBFGYNRACXULHRN-PGIYZAFPSA-N
XLogP5.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate?
The IUPAC name of ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate (CID 10046319) is ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate.
What is the SMILES notation for ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate?
The canonical SMILES for ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate is CC/C=C\C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1/C=C\CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate?
The InChIKey is BFGYNRACXULHRN-PGIYZAFPSA-N. The full InChI is InChI=1S/C23H40O5/c1-5-7-13-16-19(24)22-20(27-23(3,4)28-22)17-14-11-9-8-10-12-15-18-21(25)26-6-2/h7,13-14,17,19-20,22,24H,5-6,8-12,15-16,18H2,1-4H3/b13-7-,17-14-/t19-,20+,22-/m0/s1.
What are the key properties of ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate?
ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate has a molecular weight of 396.57 g/mol, XLogP of 5.07, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate is sourced from PubChem (CID 10046319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).