heptanoyl 2-octyldodecanoate

C27H52O3 — CID 135235632

IUPACheptanoyl 2-octyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OC(=O)CCCCCC
InChIInChI=1S/C27H52O3/c1-4-7-10-13-15-16-18-20-23-25(22-19-17-14-11-8-5-2)27(29)30-26(28)24-21-12-9-6-3/h25H,4-24H2,1-3H3
InChIKeyKXUQOYMCCNXMGV-UHFFFAOYSA-N
MW424.71 g/mol
LogP8.92
Rot. Bonds22

About heptanoyl 2-octyldodecanoate

heptanoyl 2-octyldodecanoate (PubChem CID 135235632) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is heptanoyl 2-octyldodecanoate.

Molecular Properties

Compound Nameheptanoyl 2-octyldodecanoate
PubChem CID135235632
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Nameheptanoyl 2-octyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OC(=O)CCCCCC
InChIInChI=1S/C27H52O3/c1-4-7-10-13-15-16-18-20-23-25(22-19-17-14-11-8-5-2)27(29)30-26(28)24-21-12-9-6-3/h25H,4-24H2,1-3H3
InChIKeyKXUQOYMCCNXMGV-UHFFFAOYSA-N
XLogP8.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tetradecanoyl 2-hexyldecanoate
CID 175257900
octadec-9-enoyl 2-octyl-18-oxooctadecanoate
CID 54445121
propanoyl 2-butylheptanoate
CID 146464284
dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate
CID 174658605
octanoyl 2-octyldodecaneperoxoate
CID 140895237
2-propylnonanoyl 2-propylnonanoate
CID 54359138
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
octadecanoyl 18-octyltriacontanoate
CID 87077721
dibutyl 2-octyldecanedioate
CID 126512555
hexanoyl 2-iodoheptanoate
CID 174726046
pentanoyl 2-decyltetradecaneperoxoate
CID 140895227

Frequently Asked Questions

What is the IUPAC name of heptanoyl 2-octyldodecanoate?
The IUPAC name of heptanoyl 2-octyldodecanoate (CID 135235632) is heptanoyl 2-octyldodecanoate.
What is the SMILES notation for heptanoyl 2-octyldodecanoate?
The canonical SMILES for heptanoyl 2-octyldodecanoate is CCCCCCCCCCC(CCCCCCCC)C(=O)OC(=O)CCCCCC.
What is the InChIKey of heptanoyl 2-octyldodecanoate?
The InChIKey is KXUQOYMCCNXMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O3/c1-4-7-10-13-15-16-18-20-23-25(22-19-17-14-11-8-5-2)27(29)30-26(28)24-21-12-9-6-3/h25H,4-24H2,1-3H3.
What are the key properties of heptanoyl 2-octyldodecanoate?
heptanoyl 2-octyldodecanoate has a molecular weight of 424.71 g/mol, XLogP of 8.92, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoyl 2-octyldodecanoate is sourced from PubChem (CID 135235632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).