6-methylheptyl dodecanoate;prop-2-enoic acid

C23H44O4 — CID 174662232

IUPAC6-methylheptyl dodecanoate;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCC(=O)OCCCCCC(C)C
InChIInChI=1S/C20H40O2.C3H4O2/c1-4-5-6-7-8-9-10-11-14-17-20(21)22-18-15-12-13-16-19(2)3;1-2-3(4)5/h19H,4-18H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyPCTKEPGGXXAXHR-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.92
Rot. Bonds17

About 6-methylheptyl dodecanoate;prop-2-enoic acid

6-methylheptyl dodecanoate;prop-2-enoic acid (PubChem CID 174662232) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 6-methylheptyl dodecanoate;prop-2-enoic acid.

Molecular Properties

Compound Name6-methylheptyl dodecanoate;prop-2-enoic acid
PubChem CID174662232
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name6-methylheptyl dodecanoate;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCC(=O)OCCCCCC(C)C
InChIInChI=1S/C20H40O2.C3H4O2/c1-4-5-6-7-8-9-10-11-14-17-20(21)22-18-15-12-13-16-19(2)3;1-2-3(4)5/h19H,4-18H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyPCTKEPGGXXAXHR-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

9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
12-methyltridecyl heptadecanoate
CID 56935909

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl dodecanoate;prop-2-enoic acid?
The IUPAC name of 6-methylheptyl dodecanoate;prop-2-enoic acid (CID 174662232) is 6-methylheptyl dodecanoate;prop-2-enoic acid.
What is the SMILES notation for 6-methylheptyl dodecanoate;prop-2-enoic acid?
The canonical SMILES for 6-methylheptyl dodecanoate;prop-2-enoic acid is C=CC(=O)O.CCCCCCCCCCCC(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl dodecanoate;prop-2-enoic acid?
The InChIKey is PCTKEPGGXXAXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2.C3H4O2/c1-4-5-6-7-8-9-10-11-14-17-20(21)22-18-15-12-13-16-19(2)3;1-2-3(4)5/h19H,4-18H2,1-3H3;2H,1H2,(H,4,5).
What are the key properties of 6-methylheptyl dodecanoate;prop-2-enoic acid?
6-methylheptyl dodecanoate;prop-2-enoic acid 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 6-methylheptyl dodecanoate;prop-2-enoic acid is sourced from PubChem (CID 174662232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).