but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate

C22H38O8 — CID 173080740

IUPACbut-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCC.C=CC(=O)OCCCO.C=CC(=O)OCCO.C=CCC
InChIInChI=1S/C7H12O2.C6H10O3.C5H8O3.C4H8/c1-3-5-6-9-7(8)4-2;1-2-6(8)9-5-3-4-7;1-2-5(7)8-4-3-6;1-3-4-2/h4H,2-3,5-6H2,1H3;2,7H,1,3-5H2;2,6H,1,3-4H2;3H,1,4H2,2H3
InChIKeyVRSITWNSOMZGLI-UHFFFAOYSA-N
MW430.54 g/mol
LogP2.90
Rot. Bonds12

About but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate

but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate (PubChem CID 173080740) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate.

Molecular Properties

Compound Namebut-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
PubChem CID173080740
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Namebut-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCC.C=CC(=O)OCCCO.C=CC(=O)OCCO.C=CCC
InChIInChI=1S/C7H12O2.C6H10O3.C5H8O3.C4H8/c1-3-5-6-9-7(8)4-2;1-2-6(8)9-5-3-4-7;1-2-5(7)8-4-3-6;1-3-4-2/h4H,2-3,5-6H2,1H3;2,7H,1,3-5H2;2,6H,1,3-4H2;3H,1,4H2,2H3
InChIKeyVRSITWNSOMZGLI-UHFFFAOYSA-N
XLogP2.90
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate
CID 158722380
bis(hex-1-ene);2-hydroxyethyl prop-2-enoate
CID 87914321
butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methoxymethyl prop-2-enoate
CID 118092284
decan-1-ol;decyl prop-2-enoate
CID 158001479
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
ethane-1,2-diol;hexyl prop-2-enoate
CID 87769837
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
butan-2-one;butyl prop-2-enoate
CID 88737685
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid)
CID 160627870

Frequently Asked Questions

What is the IUPAC name of but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate?
The IUPAC name of but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate (CID 173080740) is but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate.
What is the SMILES notation for but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate?
The canonical SMILES for but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate is C=CC(=O)OCCCC.C=CC(=O)OCCCO.C=CC(=O)OCCO.C=CCC.
What is the InChIKey of but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate?
The InChIKey is VRSITWNSOMZGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H10O3.C5H8O3.C4H8/c1-3-5-6-9-7(8)4-2;1-2-6(8)9-5-3-4-7;1-2-5(7)8-4-3-6;1-3-4-2/h4H,2-3,5-6H2,1H3;2,7H,1,3-5H2;2,6H,1,3-4H2;3H,1,4H2,2H3.
What are the key properties of but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate?
but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate has a molecular weight of 430.54 g/mol, XLogP of 2.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate is sourced from PubChem (CID 173080740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).