hexyl 2,2-dihexyloctanoate

C26H52O2 — CID 90110386

IUPAChexyl 2,2-dihexyloctanoate
SMILESCCCCCCOC(=O)C(CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C26H52O2/c1-5-9-13-17-21-26(22-18-14-10-6-2,23-19-15-11-7-3)25(27)28-24-20-16-12-8-4/h5-24H2,1-4H3
InChIKeyLYPDAJCMQVKBFR-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.01
Rot. Bonds21

About hexyl 2,2-dihexyloctanoate

hexyl 2,2-dihexyloctanoate (PubChem CID 90110386) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is hexyl 2,2-dihexyloctanoate.

Molecular Properties

Compound Namehexyl 2,2-dihexyloctanoate
PubChem CID90110386
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Namehexyl 2,2-dihexyloctanoate
SMILESCCCCCCOC(=O)C(CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C26H52O2/c1-5-9-13-17-21-26(22-18-14-10-6-2,23-19-15-11-7-3)25(27)28-24-20-16-12-8-4/h5-24H2,1-4H3
InChIKeyLYPDAJCMQVKBFR-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 2,2-dioctyldecanoate
CID 90110447
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
dibutyl 2,2-dioctylhexanedioate
CID 175019824
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid
CID 173373289
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
2-(2-hydroxyethoxy)ethyl 2,2-dioctyldecanoate
CID 141407378
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
2-hydroxyethyl 2,2-diethyloctanoate
CID 164897952

Frequently Asked Questions

What is the IUPAC name of hexyl 2,2-dihexyloctanoate?
The IUPAC name of hexyl 2,2-dihexyloctanoate (CID 90110386) is hexyl 2,2-dihexyloctanoate.
What is the SMILES notation for hexyl 2,2-dihexyloctanoate?
The canonical SMILES for hexyl 2,2-dihexyloctanoate is CCCCCCOC(=O)C(CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of hexyl 2,2-dihexyloctanoate?
The InChIKey is LYPDAJCMQVKBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-5-9-13-17-21-26(22-18-14-10-6-2,23-19-15-11-7-3)25(27)28-24-20-16-12-8-4/h5-24H2,1-4H3.
What are the key properties of hexyl 2,2-dihexyloctanoate?
hexyl 2,2-dihexyloctanoate has a molecular weight of 396.70 g/mol, XLogP of 9.01, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,2-dihexyloctanoate is sourced from PubChem (CID 90110386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).