octan-4-yl octadecanoate

C26H52O2 — CID 57168711

IUPACoctan-4-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCC
InChIInChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26(27)28-25(22-6-3)23-8-5-2/h25H,4-24H2,1-3H3
InChIKeySMPFWBWLTRQOBB-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.15
Rot. Bonds22

About octan-4-yl octadecanoate

octan-4-yl octadecanoate (PubChem CID 57168711) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is octan-4-yl octadecanoate.

Molecular Properties

Compound Nameoctan-4-yl octadecanoate
PubChem CID57168711
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Nameoctan-4-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCC
InChIInChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26(27)28-25(22-6-3)23-8-5-2/h25H,4-24H2,1-3H3
InChIKeySMPFWBWLTRQOBB-UHFFFAOYSA-N
XLogP9.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.15
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

dioctan-4-yl decanedioate
CID 89406892
nonan-5-yl octanoate
CID 175395766
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
octan-4-yl hexadecanoate;propan-2-yl hexadecanoate
CID 159562014
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
14-heptadecanoyloxyheptadecanoic acid
CID 133049107
21-tetracosanoyloxytetracosanoic acid
CID 133051713

Frequently Asked Questions

What is the IUPAC name of octan-4-yl octadecanoate?
The IUPAC name of octan-4-yl octadecanoate (CID 57168711) is octan-4-yl octadecanoate.
What is the SMILES notation for octan-4-yl octadecanoate?
The canonical SMILES for octan-4-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCC.
What is the InChIKey of octan-4-yl octadecanoate?
The InChIKey is SMPFWBWLTRQOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26(27)28-25(22-6-3)23-8-5-2/h25H,4-24H2,1-3H3.
What are the key properties of octan-4-yl octadecanoate?
octan-4-yl octadecanoate has a molecular weight of 396.70 g/mol, XLogP of 9.15, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-4-yl octadecanoate is sourced from PubChem (CID 57168711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).