4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate

C20H29NO4 — CID 88693422

IUPAC4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate
SMILESC=CC(OC(=O)CCON=C1C[C@H]2CC(O)C[C@@H]2C1)C(C)CC#CC
InChIInChI=1S/C20H29NO4/c1-4-6-7-14(3)19(5-2)25-20(23)8-9-24-21-17-10-15-12-18(22)13-16(15)11-17/h5,14-16,18-19,22H,2,7-13H2,1,3H3/b21-17-/t14?,15-,16-,18?,19?/m0/s1
InChIKeyOXOFRNYCHZIXGV-PJDQPLQMSA-N
MW347.46 g/mol
LogP3.08
Rot. Bonds8

About 4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate

4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate (PubChem CID 88693422) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate.

Molecular Properties

Compound Name4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate
PubChem CID88693422
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate
SMILESC=CC(OC(=O)CCON=C1C[C@H]2CC(O)C[C@@H]2C1)C(C)CC#CC
InChIInChI=1S/C20H29NO4/c1-4-6-7-14(3)19(5-2)25-20(23)8-9-24-21-17-10-15-12-18(22)13-16(15)11-17/h5,14-16,18-19,22H,2,7-13H2,1,3H3/b21-17-/t14?,15-,16-,18?,19?/m0/s1
InChIKeyOXOFRNYCHZIXGV-PJDQPLQMSA-N
XLogP3.08
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.08
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate?
The IUPAC name of 4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate (CID 88693422) is 4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate.
What is the SMILES notation for 4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate?
The canonical SMILES for 4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate is C=CC(OC(=O)CCON=C1C[C@H]2CC(O)C[C@@H]2C1)C(C)CC#CC.
What is the InChIKey of 4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate?
The InChIKey is OXOFRNYCHZIXGV-PJDQPLQMSA-N. The full InChI is InChI=1S/C20H29NO4/c1-4-6-7-14(3)19(5-2)25-20(23)8-9-24-21-17-10-15-12-18(22)13-16(15)11-17/h5,14-16,18-19,22H,2,7-13H2,1,3H3/b21-17-/t14?,15-,16-,18?,19?/m0/s1.
What are the key properties of 4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate?
4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate has a molecular weight of 347.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloct-1-en-6-yn-3-yl 3-[[(3aS,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate is sourced from PubChem (CID 88693422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).