butyl 7-butoxy-8-hydroxyoctadecanoate

C26H52O4 — CID 18172628

IUPACbutyl 7-butoxy-8-hydroxyoctadecanoate
SMILESCCCCCCCCCCC(O)C(CCCCCC(=O)OCCCC)OCCCC
InChIInChI=1S/C26H52O4/c1-4-7-10-11-12-13-14-16-19-24(27)25(29-22-8-5-2)20-17-15-18-21-26(28)30-23-9-6-3/h24-25,27H,4-23H2,1-3H3
InChIKeyFIBMNSUSHCAQOK-UHFFFAOYSA-N
MW428.70 g/mol
LogP7.36
Rot. Bonds23

About butyl 7-butoxy-8-hydroxyoctadecanoate

butyl 7-butoxy-8-hydroxyoctadecanoate (PubChem CID 18172628) has the molecular formula C26H52O4 and a molecular weight of 428.70 g/mol. Its IUPAC name is butyl 7-butoxy-8-hydroxyoctadecanoate.

Molecular Properties

Compound Namebutyl 7-butoxy-8-hydroxyoctadecanoate
PubChem CID18172628
Molecular FormulaC26H52O4
Molecular Weight428.70 g/mol
Exact Mass428.39
IUPAC Namebutyl 7-butoxy-8-hydroxyoctadecanoate
SMILESCCCCCCCCCCC(O)C(CCCCCC(=O)OCCCC)OCCCC
InChIInChI=1S/C26H52O4/c1-4-7-10-11-12-13-14-16-19-24(27)25(29-22-8-5-2)20-17-15-18-21-26(28)30-23-9-6-3/h24-25,27H,4-23H2,1-3H3
InChIKeyFIBMNSUSHCAQOK-UHFFFAOYSA-N
XLogP7.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
CID 87106037
butyl 10-(2-ethylhexoxy)-9-hydroxyoctadecanoate
CID 102042364
ethyl 10-hydroxy-9-(2-hydroxyethoxy)octadecanoate
CID 166582102
4-hydroxybutyl 9-ethoxy-10-hydroxyoctadecanoate;yttrium
CID 140603563
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
CID 166581998
butyl 7,7-dibutoxyheptanoate
CID 545414
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817

Frequently Asked Questions

What is the IUPAC name of butyl 7-butoxy-8-hydroxyoctadecanoate?
The IUPAC name of butyl 7-butoxy-8-hydroxyoctadecanoate (CID 18172628) is butyl 7-butoxy-8-hydroxyoctadecanoate.
What is the SMILES notation for butyl 7-butoxy-8-hydroxyoctadecanoate?
The canonical SMILES for butyl 7-butoxy-8-hydroxyoctadecanoate is CCCCCCCCCCC(O)C(CCCCCC(=O)OCCCC)OCCCC.
What is the InChIKey of butyl 7-butoxy-8-hydroxyoctadecanoate?
The InChIKey is FIBMNSUSHCAQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O4/c1-4-7-10-11-12-13-14-16-19-24(27)25(29-22-8-5-2)20-17-15-18-21-26(28)30-23-9-6-3/h24-25,27H,4-23H2,1-3H3.
What are the key properties of butyl 7-butoxy-8-hydroxyoctadecanoate?
butyl 7-butoxy-8-hydroxyoctadecanoate has a molecular weight of 428.70 g/mol, XLogP of 7.36, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-butoxy-8-hydroxyoctadecanoate is sourced from PubChem (CID 18172628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).