4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene

C26H39NO6S — CID 118321522

IUPAC4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene
SMILESC=CC(=O)NC(C(C)CC(=C)C(=O)OCC(CC)CCCC)S(=O)(=O)O.C=Cc1ccccc1
InChIInChI=1S/C18H31NO6S.C8H8/c1-6-9-10-15(7-2)12-25-18(21)14(5)11-13(4)17(26(22,23)24)19-16(20)8-3;1-2-8-6-4-3-5-7-8/h8,13,15,17H,3,5-7,9-12H2,1-2,4H3,(H,19,20)(H,22,23,24);2-7H,1H2
InChIKeyFANIIYMAQKXOEL-UHFFFAOYSA-N
MW493.67 g/mol
LogP5.17
Rot. Bonds14

About 4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene

4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene (PubChem CID 118321522) has the molecular formula C26H39NO6S and a molecular weight of 493.67 g/mol. Its IUPAC name is 4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene.

Molecular Properties

Compound Name4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene
PubChem CID118321522
Molecular FormulaC26H39NO6S
Molecular Weight493.67 g/mol
Exact Mass493.25
IUPAC Name4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene
SMILESC=CC(=O)NC(C(C)CC(=C)C(=O)OCC(CC)CCCC)S(=O)(=O)O.C=Cc1ccccc1
InChIInChI=1S/C18H31NO6S.C8H8/c1-6-9-10-15(7-2)12-25-18(21)14(5)11-13(4)17(26(22,23)24)19-16(20)8-3;1-2-8-6-4-3-5-7-8/h8,13,15,17H,3,5-7,9-12H2,1-2,4H3,(H,19,20)(H,22,23,24);2-7H,1H2
InChIKeyFANIIYMAQKXOEL-UHFFFAOYSA-N
XLogP5.17
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene
CID 87319576
2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid
CID 88764212
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene
CID 170851505
2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67332717
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium
CID 173327042
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
CID 174900892
1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene
CID 118105500
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene?
The IUPAC name of 4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene (CID 118321522) is 4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene.
What is the SMILES notation for 4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene?
The canonical SMILES for 4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene is C=CC(=O)NC(C(C)CC(=C)C(=O)OCC(CC)CCCC)S(=O)(=O)O.C=Cc1ccccc1.
What is the InChIKey of 4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene?
The InChIKey is FANIIYMAQKXOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6S.C8H8/c1-6-9-10-15(7-2)12-25-18(21)14(5)11-13(4)17(26(22,23)24)19-16(20)8-3;1-2-8-6-4-3-5-7-8/h8,13,15,17H,3,5-7,9-12H2,1-2,4H3,(H,19,20)(H,22,23,24);2-7H,1H2.
What are the key properties of 4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene?
4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene has a molecular weight of 493.67 g/mol, XLogP of 5.17, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene is sourced from PubChem (CID 118321522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).