methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate

C22H35NO4 — CID 88693197

IUPACmethyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate
SMILESCCCCC(C)(C)C(O)/C=C\C1=CC[C@@H]2C/C(=N\OCCC(=O)OC)C[C@@H]12
InChIInChI=1S/C22H35NO4/c1-5-6-12-22(2,3)20(24)10-9-16-7-8-17-14-18(15-19(16)17)23-27-13-11-21(25)26-4/h7,9-10,17,19-20,24H,5-6,8,11-15H2,1-4H3/b10-9-,23-18+/t17-,19+,20?/m1/s1
InChIKeyHITPCYOTBCGCAC-BKQCYWBKSA-N
MW377.53 g/mol
LogP4.41
Rot. Bonds10

About methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate

methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate (PubChem CID 88693197) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate
PubChem CID88693197
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Namemethyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate
SMILESCCCCC(C)(C)C(O)/C=C\C1=CC[C@@H]2C/C(=N\OCCC(=O)OC)C[C@@H]12
InChIInChI=1S/C22H35NO4/c1-5-6-12-22(2,3)20(24)10-9-16-7-8-17-14-18(15-19(16)17)23-27-13-11-21(25)26-4/h7,9-10,17,19-20,24H,5-6,8,11-15H2,1-4H3/b10-9-,23-18+/t17-,19+,20?/m1/s1
InChIKeyHITPCYOTBCGCAC-BKQCYWBKSA-N
XLogP4.41
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate?
The IUPAC name of methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate (CID 88693197) is methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate.
What is the SMILES notation for methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate?
The canonical SMILES for methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate is CCCCC(C)(C)C(O)/C=C\C1=CC[C@@H]2C/C(=N\OCCC(=O)OC)C[C@@H]12.
What is the InChIKey of methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate?
The InChIKey is HITPCYOTBCGCAC-BKQCYWBKSA-N. The full InChI is InChI=1S/C22H35NO4/c1-5-6-12-22(2,3)20(24)10-9-16-7-8-17-14-18(15-19(16)17)23-27-13-11-21(25)26-4/h7,9-10,17,19-20,24H,5-6,8,11-15H2,1-4H3/b10-9-,23-18+/t17-,19+,20?/m1/s1.
What are the key properties of methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate?
methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate has a molecular weight of 377.53 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate is sourced from PubChem (CID 88693197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).