6-methylheptyl prop-2-enoate;tetradecanoic acid

C25H48O4 — CID 174386474

IUPAC6-methylheptyl prop-2-enoate;tetradecanoic acid
SMILESC=CC(=O)OCCCCCC(C)C.CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H28O2.C11H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-4-11(12)13-9-7-5-6-8-10(2)3/h2-13H2,1H3,(H,15,16);4,10H,1,5-9H2,2-3H3
InChIKeyJGADHQYWJYGZPP-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.70
Rot. Bonds19

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

6-methylheptyl prop-2-enoate;tetradecanoic acid (PubChem CID 174386474) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 6-methylheptyl prop-2-enoate;tetradecanoic acid.

Molecular Properties

Compound Name6-methylheptyl prop-2-enoate;tetradecanoic acid
PubChem CID174386474
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name6-methylheptyl prop-2-enoate;tetradecanoic acid
SMILESC=CC(=O)OCCCCCC(C)C.CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H28O2.C11H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-4-11(12)13-9-7-5-6-8-10(2)3/h2-13H2,1H3,(H,15,16);4,10H,1,5-9H2,2-3H3
InChIKeyJGADHQYWJYGZPP-UHFFFAOYSA-N
XLogP7.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.70
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

dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
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
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
7-methyltridecyl prop-2-enoate
CID 139834261
6-methyltetradecyl prop-2-enoate
CID 87169125
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 6-methylheptyl prop-2-enoate;tetradecanoic acid?
The IUPAC name of 6-methylheptyl prop-2-enoate;tetradecanoic acid (CID 174386474) is 6-methylheptyl prop-2-enoate;tetradecanoic acid.
What is the SMILES notation for 6-methylheptyl prop-2-enoate;tetradecanoic acid?
The canonical SMILES for 6-methylheptyl prop-2-enoate;tetradecanoic acid is C=CC(=O)OCCCCCC(C)C.CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 6-methylheptyl prop-2-enoate;tetradecanoic acid?
The InChIKey is JGADHQYWJYGZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.C11H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-4-11(12)13-9-7-5-6-8-10(2)3/h2-13H2,1H3,(H,15,16);4,10H,1,5-9H2,2-3H3.
What are the key properties of 6-methylheptyl prop-2-enoate;tetradecanoic acid?
6-methylheptyl prop-2-enoate;tetradecanoic acid has a molecular weight of 412.66 g/mol, XLogP of 7.70, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl prop-2-enoate;tetradecanoic acid is sourced from PubChem (CID 174386474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).