7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid

C14H25NO4 — CID 73453573

IUPAC7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
SMILESCC(C)CC(C=CCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-10(2)9-11(7-6-8-12(16)17)15-13(18)19-14(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyRUSDWHORCIXKAN-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.96
Rot. Bonds6

About 7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid

7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid (PubChem CID 73453573) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid.

Molecular Properties

Compound Name7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
PubChem CID73453573
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
SMILESCC(C)CC(C=CCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-10(2)9-11(7-6-8-12(16)17)15-13(18)19-14(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyRUSDWHORCIXKAN-UHFFFAOYSA-N
XLogP2.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 15928568
methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 546290
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate
CID 164848968
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]oct-5-en-4-yl]carbamate
CID 58345830
tert-butyl N-[(E,4S)-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 70894087
(2R)-3-methyl-2-[[(2S)-1-[(E,5S)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 167036739
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
The IUPAC name of 7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid (CID 73453573) is 7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid.
What is the SMILES notation for 7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
The canonical SMILES for 7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid is CC(C)CC(C=CCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
The InChIKey is RUSDWHORCIXKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-10(2)9-11(7-6-8-12(16)17)15-13(18)19-14(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,15,18)(H,16,17).
What are the key properties of 7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid is sourced from PubChem (CID 73453573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).