butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate

C34H62O6 — CID 175776975

IUPACbutyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate
SMILESC=CC(=O)OCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCC.CCC=C(C)C(=O)O
InChIInChI=1S/C21H40O2.C7H12O2.C6H10O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-3-5-6-9-7(8)4-2;1-3-4-5(2)6(7)8/h4H,2-3,5-20H2,1H3;4H,2-3,5-6H2,1H3;4H,3H2,1-2H3,(H,7,8)
InChIKeyUNBIZHKOZHBKTB-UHFFFAOYSA-N
MW566.86 g/mol
LogP9.92
Rot. Bonds24

About butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate

butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate (PubChem CID 175776975) has the molecular formula C34H62O6 and a molecular weight of 566.86 g/mol. Its IUPAC name is butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate
PubChem CID175776975
Molecular FormulaC34H62O6
Molecular Weight566.86 g/mol
Exact Mass566.45
IUPAC Namebutyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate
SMILESC=CC(=O)OCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCC.CCC=C(C)C(=O)O
InChIInChI=1S/C21H40O2.C7H12O2.C6H10O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-3-5-6-9-7(8)4-2;1-3-4-5(2)6(7)8/h4H,2-3,5-20H2,1H3;4H,2-3,5-6H2,1H3;4H,3H2,1-2H3,(H,7,8)
InChIKeyUNBIZHKOZHBKTB-UHFFFAOYSA-N
XLogP9.92
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.86
LogP ≤ 59.92
H-Bond Donors ≤ 51
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

octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
ethenol;hexyl prop-2-enoate;prop-2-enoic acid
CID 88838296
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
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
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
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
azane;octyl prop-2-enoate
CID 175482602

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate?
The IUPAC name of butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate (CID 175776975) is butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate is C=CC(=O)OCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCC.CCC=C(C)C(=O)O.
What is the InChIKey of butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate?
The InChIKey is UNBIZHKOZHBKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C7H12O2.C6H10O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-3-5-6-9-7(8)4-2;1-3-4-5(2)6(7)8/h4H,2-3,5-20H2,1H3;4H,2-3,5-6H2,1H3;4H,3H2,1-2H3,(H,7,8).
What are the key properties of butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate?
butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate has a molecular weight of 566.86 g/mol, XLogP of 9.92, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-methylpent-2-enoic acid;octadecyl prop-2-enoate is sourced from PubChem (CID 175776975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).