5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene

C30H47NO6 — CID 69127599

IUPAC5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene
SMILESC=C(CCCC)C(=O)O.C=Cc1ccccc1.CC(=CCCNC(C)(C)C)C(=O)O.CC=C(C)C(=O)O
InChIInChI=1S/C10H19NO2.C8H8.C7H12O2.C5H8O2/c1-8(9(12)13)6-5-7-11-10(2,3)4;1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-3-4(2)5(6)7/h6,11H,5,7H2,1-4H3,(H,12,13);2-7H,1H2;2-5H2,1H3,(H,8,9);3H,1-2H3,(H,6,7)
InChIKeyPYBBZJHKPWXNII-UHFFFAOYSA-N
MW517.71 g/mol
LogP6.98
Rot. Bonds10

About 5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene

5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene (PubChem CID 69127599) has the molecular formula C30H47NO6 and a molecular weight of 517.71 g/mol. Its IUPAC name is 5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene.

Molecular Properties

Compound Name5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene
PubChem CID69127599
Molecular FormulaC30H47NO6
Molecular Weight517.71 g/mol
Exact Mass517.34
IUPAC Name5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene
SMILESC=C(CCCC)C(=O)O.C=Cc1ccccc1.CC(=CCCNC(C)(C)C)C(=O)O.CC=C(C)C(=O)O
InChIInChI=1S/C10H19NO2.C8H8.C7H12O2.C5H8O2/c1-8(9(12)13)6-5-7-11-10(2,3)4;1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-3-4(2)5(6)7/h6,11H,5,7H2,1-4H3,(H,12,13);2-7H,1H2;2-5H2,1H3,(H,8,9);3H,1-2H3,(H,6,7)
InChIKeyPYBBZJHKPWXNII-UHFFFAOYSA-N
XLogP6.98
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 70183777
5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 67928086
2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene
CID 89370738
hept-2-enoic acid;2-methylbut-2-enoic acid;styrene
CID 67206823
2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
CID 70576407
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
ethane-1,2-diol;bis(2-methylbut-2-enoic acid);styrene
CID 67895775
2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
CID 68639741
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene
CID 87554778
2-methylideneheptanoic acid;prop-1-enylbenzene
CID 70583172
2-(butylamino)ethyl 2-methylprop-2-enoate;5-(tert-butylamino)-2-methylpent-2-enoic acid
CID 159306009

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene?
The IUPAC name of 5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene (CID 69127599) is 5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene.
What is the SMILES notation for 5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene?
The canonical SMILES for 5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene is C=C(CCCC)C(=O)O.C=Cc1ccccc1.CC(=CCCNC(C)(C)C)C(=O)O.CC=C(C)C(=O)O.
What is the InChIKey of 5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene?
The InChIKey is PYBBZJHKPWXNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C8H8.C7H12O2.C5H8O2/c1-8(9(12)13)6-5-7-11-10(2,3)4;1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-3-4(2)5(6)7/h6,11H,5,7H2,1-4H3,(H,12,13);2-7H,1H2;2-5H2,1H3,(H,8,9);3H,1-2H3,(H,6,7).
What are the key properties of 5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene?
5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene has a molecular weight of 517.71 g/mol, XLogP of 6.98, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene is sourced from PubChem (CID 69127599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).