dodecanoic acid;6-methylheptyl prop-2-enoate

C23H44O4 — CID 174662235

IUPACdodecanoic acid;6-methylheptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC(C)C.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C12H24O2.C11H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4-11(12)13-9-7-5-6-8-10(2)3/h2-11H2,1H3,(H,13,14);4,10H,1,5-9H2,2-3H3
InChIKeyUBXMPEZANDEMSL-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.92
Rot. Bonds17

About dodecanoic acid;6-methylheptyl prop-2-enoate

dodecanoic acid;6-methylheptyl prop-2-enoate (PubChem CID 174662235) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is dodecanoic acid;6-methylheptyl prop-2-enoate.

Molecular Properties

Compound Namedodecanoic acid;6-methylheptyl prop-2-enoate
PubChem CID174662235
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namedodecanoic acid;6-methylheptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC(C)C.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C12H24O2.C11H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4-11(12)13-9-7-5-6-8-10(2)3/h2-11H2,1H3,(H,13,14);4,10H,1,5-9H2,2-3H3
InChIKeyUBXMPEZANDEMSL-UHFFFAOYSA-N
XLogP6.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.92
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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Related Compounds

6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474
6-methylheptyl prop-2-enoate;2-propylideneoctanoic acid
CID 161048560
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
6-methylheptyl dodecanoate;prop-2-enoic acid
CID 174662232
6-methyltetradecyl prop-2-enoate
CID 87169125
7-methyltridecyl prop-2-enoate
CID 139834261
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
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
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;6-methylheptyl prop-2-enoate?
The IUPAC name of dodecanoic acid;6-methylheptyl prop-2-enoate (CID 174662235) is dodecanoic acid;6-methylheptyl prop-2-enoate.
What is the SMILES notation for dodecanoic acid;6-methylheptyl prop-2-enoate?
The canonical SMILES for dodecanoic acid;6-methylheptyl prop-2-enoate is C=CC(=O)OCCCCCC(C)C.CCCCCCCCCCCC(=O)O.
What is the InChIKey of dodecanoic acid;6-methylheptyl prop-2-enoate?
The InChIKey is UBXMPEZANDEMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C11H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4-11(12)13-9-7-5-6-8-10(2)3/h2-11H2,1H3,(H,13,14);4,10H,1,5-9H2,2-3H3.
What are the key properties of dodecanoic acid;6-methylheptyl prop-2-enoate?
dodecanoic acid;6-methylheptyl prop-2-enoate has a molecular weight of 384.60 g/mol, XLogP of 6.92, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;6-methylheptyl prop-2-enoate is sourced from PubChem (CID 174662235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).