(E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid

C12H21NO4 — CID 10444454

IUPAC(E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid
SMILESCC(C)(C)OC(=O)NCC/C=C/CCC(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-5H,6-9H2,1-3H3,(H,13,16)(H,14,15)/b5-4+
InChIKeyDHICYSTXBABQKO-SNAWJCMRSA-N
MW243.30 g/mol
LogP2.32
Rot. Bonds6

About (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid

(E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid (PubChem CID 10444454) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid.

Molecular Properties

Compound Name(E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid
PubChem CID10444454
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid
SMILESCC(C)(C)OC(=O)NCC/C=C/CCC(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-5H,6-9H2,1-3H3,(H,13,16)(H,14,15)/b5-4+
InChIKeyDHICYSTXBABQKO-SNAWJCMRSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
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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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-[(E)-4-trimethylsilylbut-3-enyl]carbamate
CID 10538218
8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid
CID 175358784
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
tert-butyl N-[(E)-4-methoxybut-3-enyl]carbamate;ethane
CID 91532071
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-(3-hydroxypent-3-enyl)carbamate
CID 118047416
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 51341057
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 75534948
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid?
The IUPAC name of (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid (CID 10444454) is (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid.
What is the SMILES notation for (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid?
The canonical SMILES for (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid is CC(C)(C)OC(=O)NCC/C=C/CCC(=O)O.
What is the InChIKey of (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid?
The InChIKey is DHICYSTXBABQKO-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-5H,6-9H2,1-3H3,(H,13,16)(H,14,15)/b5-4+.
What are the key properties of (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid?
(E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid is sourced from PubChem (CID 10444454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).