methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate

C22H36O3 — CID 11725338

IUPACmethyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate
SMILESCCCCC/C=C\CC1CC1[C@@H](O)/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C22H36O3/c1-3-4-5-6-9-12-15-19-18-20(19)21(23)16-13-10-7-8-11-14-17-22(24)25-2/h7-9,12-13,16,19-21,23H,3-6,10-11,14-15,17-18H2,1-2H3/b8-7-,12-9-,16-13-/t19?,20?,21-/m0/s1
InChIKeyMVTXRSISXAFRIA-MHKVFAPRSA-N
MW348.53 g/mol
LogP5.36
Rot. Bonds14

About methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate

methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate (PubChem CID 11725338) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate
PubChem CID11725338
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Namemethyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate
SMILESCCCCC/C=C\CC1CC1[C@@H](O)/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C22H36O3/c1-3-4-5-6-9-12-15-19-18-20(19)21(23)16-13-10-7-8-11-14-17-22(24)25-2/h7-9,12-13,16,19-21,23H,3-6,10-11,14-15,17-18H2,1-2H3/b8-7-,12-9-,16-13-/t19?,20?,21-/m0/s1
InChIKeyMVTXRSISXAFRIA-MHKVFAPRSA-N
XLogP5.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate?
The IUPAC name of methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate (CID 11725338) is methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate.
What is the SMILES notation for methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate?
The canonical SMILES for methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate is CCCCC/C=C\CC1CC1[C@@H](O)/C=C\C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate?
The InChIKey is MVTXRSISXAFRIA-MHKVFAPRSA-N. The full InChI is InChI=1S/C22H36O3/c1-3-4-5-6-9-12-15-19-18-20(19)21(23)16-13-10-7-8-11-14-17-22(24)25-2/h7-9,12-13,16,19-21,23H,3-6,10-11,14-15,17-18H2,1-2H3/b8-7-,12-9-,16-13-/t19?,20?,21-/m0/s1.
What are the key properties of methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate?
methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate has a molecular weight of 348.53 g/mol, XLogP of 5.36, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z,10S)-10-hydroxy-10-[2-[(Z)-oct-2-enyl]cyclopropyl]deca-5,8-dienoate is sourced from PubChem (CID 11725338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).