2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid

C17H29NO4 — CID 132580130

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid
SMILESC=CCCCC(CCCC=C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H29NO4/c1-6-8-10-12-17(14(19)20,13-11-9-7-2)18-15(21)22-16(3,4)5/h6-7H,1-2,8-13H2,3-5H3,(H,18,21)(H,19,20)
InChIKeyVUAFFZKCDJEBMK-UHFFFAOYSA-N
MW311.42 g/mol
LogP4.05
Rot. Bonds10

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid (PubChem CID 132580130) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid
PubChem CID132580130
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid
SMILESC=CCCCC(CCCC=C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H29NO4/c1-6-8-10-12-17(14(19)20,13-11-9-7-2)18-15(21)22-16(3,4)5/h6-7H,1-2,8-13H2,3-5H3,(H,18,21)(H,19,20)
InChIKeyVUAFFZKCDJEBMK-UHFFFAOYSA-N
XLogP4.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid (CID 132580130) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid is C=CCCCC(CCCC=C)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid?
The InChIKey is VUAFFZKCDJEBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-6-8-10-12-17(14(19)20,13-11-9-7-2)18-15(21)22-16(3,4)5/h6-7H,1-2,8-13H2,3-5H3,(H,18,21)(H,19,20).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid has a molecular weight of 311.42 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid is sourced from PubChem (CID 132580130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).