2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate

C51H96O6 — CID 88634530

IUPAC2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
SMILESC=C(CCCCCCCCCCCCCC)C(=O)O.C=CC(=O)OCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C18H34O2.C17H32O2.C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)4-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19;1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2/h4H,2-3,5-17H2,1H3;2-15H2,1H3,(H,18,19);4H,2-3,5-15H2,1H3
InChIKeyJNMVUTJCGNAZPX-UHFFFAOYSA-N
MW805.32 g/mol
LogP16.55
Rot. Bonds42

About 2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate

2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate (PubChem CID 88634530) has the molecular formula C51H96O6 and a molecular weight of 805.32 g/mol. Its IUPAC name is 2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate.

Molecular Properties

Compound Name2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
PubChem CID88634530
Molecular FormulaC51H96O6
Molecular Weight805.32 g/mol
Exact Mass804.72
IUPAC Name2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
SMILESC=C(CCCCCCCCCCCCCC)C(=O)O.C=CC(=O)OCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C18H34O2.C17H32O2.C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)4-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19;1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2/h4H,2-3,5-17H2,1H3;2-15H2,1H3,(H,18,19);4H,2-3,5-15H2,1H3
InChIKeyJNMVUTJCGNAZPX-UHFFFAOYSA-N
XLogP16.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.32
LogP ≤ 516.55
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

dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid
CID 174949376
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
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
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 2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate?
The IUPAC name of 2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate (CID 88634530) is 2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate.
What is the SMILES notation for 2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate?
The canonical SMILES for 2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate is C=C(CCCCCCCCCCCCCC)C(=O)O.C=CC(=O)OCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of 2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate?
The InChIKey is JNMVUTJCGNAZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C17H32O2.C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)4-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19;1-3-5-6-7-8-9-10-11-12-13-14-15-18-16(17)4-2/h4H,2-3,5-17H2,1H3;2-15H2,1H3,(H,18,19);4H,2-3,5-15H2,1H3.
What are the key properties of 2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate?
2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate has a molecular weight of 805.32 g/mol, XLogP of 16.55, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate is sourced from PubChem (CID 88634530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).