butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate

C30H52O8 — CID 174806895

IUPACbutyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate
SMILESC=CC(=O)OCC(C)C.C=CC(=O)OCCC(C)C.C=CC(=O)OCCCC.C=CC(=O)OCCCCC
InChIInChI=1S/2C8H14O2.2C7H12O2/c1-4-8(9)10-6-5-7(2)3;1-3-5-6-7-10-8(9)4-2;1-4-7(8)9-5-6(2)3;1-3-5-6-9-7(8)4-2/h4,7H,1,5-6H2,2-3H3;4H,2-3,5-7H2,1H3;4,6H,1,5H2,2-3H3;4H,2-3,5-6H2,1H3
InChIKeyDUYFRKQMPUCGTI-UHFFFAOYSA-N
MW540.74 g/mol
LogP6.55
Rot. Bonds16

About butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate

butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate (PubChem CID 174806895) has the molecular formula C30H52O8 and a molecular weight of 540.74 g/mol. Its IUPAC name is butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate
PubChem CID174806895
Molecular FormulaC30H52O8
Molecular Weight540.74 g/mol
Exact Mass540.37
IUPAC Namebutyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate
SMILESC=CC(=O)OCC(C)C.C=CC(=O)OCCC(C)C.C=CC(=O)OCCCC.C=CC(=O)OCCCCC
InChIInChI=1S/2C8H14O2.2C7H12O2/c1-4-8(9)10-6-5-7(2)3;1-3-5-6-7-10-8(9)4-2;1-4-7(8)9-5-6(2)3;1-3-5-6-9-7(8)4-2/h4,7H,1,5-6H2,2-3H3;4H,2-3,5-7H2,1H3;4,6H,1,5H2,2-3H3;4H,2-3,5-6H2,1H3
InChIKeyDUYFRKQMPUCGTI-UHFFFAOYSA-N
XLogP6.55
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 56.55
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
6-methyltetradecyl prop-2-enoate
CID 87169125
7-methyltridecyl prop-2-enoate
CID 139834261
4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725313
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
1-O-dodecyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91693464

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate?
The IUPAC name of butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate (CID 174806895) is butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate is C=CC(=O)OCC(C)C.C=CC(=O)OCCC(C)C.C=CC(=O)OCCCC.C=CC(=O)OCCCCC.
What is the InChIKey of butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate?
The InChIKey is DUYFRKQMPUCGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O2.2C7H12O2/c1-4-8(9)10-6-5-7(2)3;1-3-5-6-7-10-8(9)4-2;1-4-7(8)9-5-6(2)3;1-3-5-6-9-7(8)4-2/h4,7H,1,5-6H2,2-3H3;4H,2-3,5-7H2,1H3;4,6H,1,5H2,2-3H3;4H,2-3,5-6H2,1H3.
What are the key properties of butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate?
butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate has a molecular weight of 540.74 g/mol, XLogP of 6.55, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate is sourced from PubChem (CID 174806895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).