dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid

C43H80O6 — CID 174949376

IUPACdodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid
SMILESC=C(CC(C)C)C(=O)O.C=C(CCCCCCCCCCCCCCCCCC)C(=O)O.C=CC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C21H40O2.C15H28O2.C7H12O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(22)23;1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;1-5(2)4-6(3)7(8)9/h2-19H2,1H3,(H,22,23);4H,2-3,5-14H2,1H3;5H,3-4H2,1-2H3,(H,8,9)
InChIKeyCSCBBMFTDSBLOQ-UHFFFAOYSA-N
MW693.11 g/mol
LogP13.59
Rot. Bonds33

About dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid

dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid (PubChem CID 174949376) has the molecular formula C43H80O6 and a molecular weight of 693.11 g/mol. Its IUPAC name is dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid.

Molecular Properties

Compound Namedodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid
PubChem CID174949376
Molecular FormulaC43H80O6
Molecular Weight693.11 g/mol
Exact Mass692.60
IUPAC Namedodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid
SMILESC=C(CC(C)C)C(=O)O.C=C(CCCCCCCCCCCCCCCCCC)C(=O)O.C=CC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C21H40O2.C15H28O2.C7H12O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(22)23;1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;1-5(2)4-6(3)7(8)9/h2-19H2,1H3,(H,22,23);4H,2-3,5-14H2,1H3;5H,3-4H2,1-2H3,(H,8,9)
InChIKeyCSCBBMFTDSBLOQ-UHFFFAOYSA-N
XLogP13.59
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.11
LogP ≤ 513.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
CID 88634530
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474
dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
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
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
pentatriacontyl prop-2-enoate
CID 141309454
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

Frequently Asked Questions

What is the IUPAC name of dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid?
The IUPAC name of dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid (CID 174949376) is dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid.
What is the SMILES notation for dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid?
The canonical SMILES for dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid is C=C(CC(C)C)C(=O)O.C=C(CCCCCCCCCCCCCCCCCC)C(=O)O.C=CC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid?
The InChIKey is CSCBBMFTDSBLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C15H28O2.C7H12O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(22)23;1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;1-5(2)4-6(3)7(8)9/h2-19H2,1H3,(H,22,23);4H,2-3,5-14H2,1H3;5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid?
dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid has a molecular weight of 693.11 g/mol, XLogP of 13.59, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid is sourced from PubChem (CID 174949376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).