methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate

C14H25NO4 — CID 87886809

IUPACmethyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate
SMILESC=C(C)C(C)CC(NC(=O)OCCCC)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-6-7-8-19-14(17)15-12(13(16)18-5)9-11(4)10(2)3/h11-12H,2,6-9H2,1,3-5H3,(H,15,17)
InChIKeyXWMSNMOAAWWXHW-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.66
Rot. Bonds8

About methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate

methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate (PubChem CID 87886809) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate.

Molecular Properties

Compound Namemethyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate
PubChem CID87886809
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate
SMILESC=C(C)C(C)CC(NC(=O)OCCCC)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-6-7-8-19-14(17)15-12(13(16)18-5)9-11(4)10(2)3/h11-12H,2,6-9H2,1,3-5H3,(H,15,17)
InChIKeyXWMSNMOAAWWXHW-UHFFFAOYSA-N
XLogP2.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate?
The IUPAC name of methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate (CID 87886809) is methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate.
What is the SMILES notation for methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate?
The canonical SMILES for methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate is C=C(C)C(C)CC(NC(=O)OCCCC)C(=O)OC.
What is the InChIKey of methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate?
The InChIKey is XWMSNMOAAWWXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-6-7-8-19-14(17)15-12(13(16)18-5)9-11(4)10(2)3/h11-12H,2,6-9H2,1,3-5H3,(H,15,17).
What are the key properties of methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate?
methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate is sourced from PubChem (CID 87886809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).