6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid

C18H29NO7 — CID 74934606

IUPAC6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid
SMILESC=CC(=O)NC(CC(=O)O)C(=O)O.C=CC(=O)OCCCCCC(C)C
InChIInChI=1S/C11H20O2.C7H9NO5/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-2-5(9)8-4(7(12)13)3-6(10)11/h4,10H,1,5-9H2,2-3H3;2,4H,1,3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyFLFVEPVKNNUMTB-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.15
Rot. Bonds12

About 6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid

6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid (PubChem CID 74934606) has the molecular formula C18H29NO7 and a molecular weight of 371.43 g/mol. Its IUPAC name is 6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid.

Molecular Properties

Compound Name6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid
PubChem CID74934606
Molecular FormulaC18H29NO7
Molecular Weight371.43 g/mol
Exact Mass371.19
IUPAC Name6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid
SMILESC=CC(=O)NC(CC(=O)O)C(=O)O.C=CC(=O)OCCCCCC(C)C
InChIInChI=1S/C11H20O2.C7H9NO5/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-2-5(9)8-4(7(12)13)3-6(10)11/h4,10H,1,5-9H2,2-3H3;2,4H,1,3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyFLFVEPVKNNUMTB-UHFFFAOYSA-N
XLogP2.15
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.15
H-Bond Donors ≤ 53
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'}

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Related Compounds

(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
6-methylheptyl prop-2-enoate;oxirane
CID 159134071
isocyanic acid;6-methylheptyl prop-2-enoate
CID 175511930
dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474
methyl 6-methylheptyl carbonate;prop-2-enoic acid
CID 175279781
5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid
CID 134314142
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
2-(3-prop-2-enoyloxypropyl)butanedioic acid
CID 130234313
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid?
The IUPAC name of 6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid (CID 74934606) is 6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid.
What is the SMILES notation for 6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid?
The canonical SMILES for 6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid is C=CC(=O)NC(CC(=O)O)C(=O)O.C=CC(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid?
The InChIKey is FLFVEPVKNNUMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C7H9NO5/c1-4-11(12)13-9-7-5-6-8-10(2)3;1-2-5(9)8-4(7(12)13)3-6(10)11/h4,10H,1,5-9H2,2-3H3;2,4H,1,3H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid?
6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid has a molecular weight of 371.43 g/mol, XLogP of 2.15, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid is sourced from PubChem (CID 74934606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).