1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene

C26H39NO6S — CID 118105500

IUPAC1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene
SMILESC=C(C(=C)C(=O)OCCCCCC)C(=O)NC(C(C)(C)CC)S(=O)(=O)O.C=Cc1ccccc1
InChIInChI=1S/C18H31NO6S.C8H8/c1-7-9-10-11-12-25-16(21)14(4)13(3)15(20)19-17(26(22,23)24)18(5,6)8-2;1-2-8-6-4-3-5-7-8/h17H,3-4,7-12H2,1-2,5-6H3,(H,19,20)(H,22,23,24);2-7H,1H2
InChIKeyUKVWTWVVOHVLSZ-UHFFFAOYSA-N
MW493.67 g/mol
LogP5.32
Rot. Bonds13

About 1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene

1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene (PubChem CID 118105500) has the molecular formula C26H39NO6S and a molecular weight of 493.67 g/mol. Its IUPAC name is 1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene.

Molecular Properties

Compound Name1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene
PubChem CID118105500
Molecular FormulaC26H39NO6S
Molecular Weight493.67 g/mol
Exact Mass493.25
IUPAC Name1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene
SMILESC=C(C(=C)C(=O)OCCCCCC)C(=O)NC(C(C)(C)CC)S(=O)(=O)O.C=Cc1ccccc1
InChIInChI=1S/C18H31NO6S.C8H8/c1-7-9-10-11-12-25-16(21)14(4)13(3)15(20)19-17(26(22,23)24)18(5,6)8-2;1-2-8-6-4-3-5-7-8/h17H,3-4,7-12H2,1-2,5-6H3,(H,19,20)(H,22,23,24);2-7H,1H2
InChIKeyUKVWTWVVOHVLSZ-UHFFFAOYSA-N
XLogP5.32
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

styrene;tridecyl prop-2-enoate
CID 70120047
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
N-dodecyl-2-methylprop-2-enamide;styrene
CID 174861897
butyl prop-2-enoate;styrene
CID 68545727
dibutyl but-2-enedioate;styrene
CID 70528436
bis(butyl prop-2-enoate);styrene
CID 175337841
N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene
CID 91287712
octyl 2-(benzenesulfonyl)prop-2-enoate
CID 89351814
1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate
CID 21392908
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene
CID 163663729

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene?
The IUPAC name of 1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene (CID 118105500) is 1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene.
What is the SMILES notation for 1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene?
The canonical SMILES for 1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene is C=C(C(=C)C(=O)OCCCCCC)C(=O)NC(C(C)(C)CC)S(=O)(=O)O.C=Cc1ccccc1.
What is the InChIKey of 1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene?
The InChIKey is UKVWTWVVOHVLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6S.C8H8/c1-7-9-10-11-12-25-16(21)14(4)13(3)15(20)19-17(26(22,23)24)18(5,6)8-2;1-2-8-6-4-3-5-7-8/h17H,3-4,7-12H2,1-2,5-6H3,(H,19,20)(H,22,23,24);2-7H,1H2.
What are the key properties of 1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene?
1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene has a molecular weight of 493.67 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hexoxycarbonyl-2-methylidenebut-3-enoyl)amino]-2,2-dimethylbutane-1-sulfonic acid;styrene is sourced from PubChem (CID 118105500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).