dodecyl prop-2-enoate;2-methylidenetetradecanoic acid

C30H56O4 — CID 87060135

IUPACdodecyl prop-2-enoate;2-methylidenetetradecanoic acid
SMILESC=C(CCCCCCCCCCCC)C(=O)O.C=CC(=O)OCCCCCCCCCCCC
InChIInChI=1S/2C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17;1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h2-13H2,1H3,(H,16,17);4H,2-3,5-14H2,1H3
InChIKeyMEDYMICOBSTWBO-UHFFFAOYSA-N
MW480.77 g/mol
LogP9.57
Rot. Bonds24

About dodecyl prop-2-enoate;2-methylidenetetradecanoic acid

dodecyl prop-2-enoate;2-methylidenetetradecanoic acid (PubChem CID 87060135) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is dodecyl prop-2-enoate;2-methylidenetetradecanoic acid.

Molecular Properties

Compound Namedodecyl prop-2-enoate;2-methylidenetetradecanoic acid
PubChem CID87060135
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Namedodecyl prop-2-enoate;2-methylidenetetradecanoic acid
SMILESC=C(CCCCCCCCCCCC)C(=O)O.C=CC(=O)OCCCCCCCCCCCC
InChIInChI=1S/2C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17;1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h2-13H2,1H3,(H,16,17);4H,2-3,5-14H2,1H3
InChIKeyMEDYMICOBSTWBO-UHFFFAOYSA-N
XLogP9.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of dodecyl prop-2-enoate;2-methylidenetetradecanoic acid?
The IUPAC name of dodecyl prop-2-enoate;2-methylidenetetradecanoic acid (CID 87060135) is dodecyl prop-2-enoate;2-methylidenetetradecanoic acid.
What is the SMILES notation for dodecyl prop-2-enoate;2-methylidenetetradecanoic acid?
The canonical SMILES for dodecyl prop-2-enoate;2-methylidenetetradecanoic acid is C=C(CCCCCCCCCCCC)C(=O)O.C=CC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl prop-2-enoate;2-methylidenetetradecanoic acid?
The InChIKey is MEDYMICOBSTWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17;1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h2-13H2,1H3,(H,16,17);4H,2-3,5-14H2,1H3.
What are the key properties of dodecyl prop-2-enoate;2-methylidenetetradecanoic acid?
dodecyl prop-2-enoate;2-methylidenetetradecanoic acid has a molecular weight of 480.77 g/mol, XLogP of 9.57, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl prop-2-enoate;2-methylidenetetradecanoic acid is sourced from PubChem (CID 87060135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).