methyl 4-(6-heptadecyloxan-2-yl)butanoate

C27H52O3 — CID 543638

IUPACmethyl 4-(6-heptadecyloxan-2-yl)butanoate
SMILESCCCCCCCCCCCCCCCCCC1CCCC(CCCC(=O)OC)O1
InChIInChI=1S/C27H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-22-26(30-25)23-19-24-27(28)29-2/h25-26H,3-24H2,1-2H3
InChIKeyJDXJKXNXHLOATN-UHFFFAOYSA-N
MW424.71 g/mol
LogP8.53
Rot. Bonds20

About methyl 4-(6-heptadecyloxan-2-yl)butanoate

methyl 4-(6-heptadecyloxan-2-yl)butanoate (PubChem CID 543638) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is methyl 4-(6-heptadecyloxan-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(6-heptadecyloxan-2-yl)butanoate
PubChem CID543638
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Namemethyl 4-(6-heptadecyloxan-2-yl)butanoate
SMILESCCCCCCCCCCCCCCCCCC1CCCC(CCCC(=O)OC)O1
InChIInChI=1S/C27H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-22-26(30-25)23-19-24-27(28)29-2/h25-26H,3-24H2,1-2H3
InChIKeyJDXJKXNXHLOATN-UHFFFAOYSA-N
XLogP8.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
CID 54270622
methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
CID 101103058
methyl 4-[(2S,3S)-3-dodecylthiiran-2-yl]butanoate
CID 170849229
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate
CID 7826
methyl tetradecanoate
CID 89052795

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-heptadecyloxan-2-yl)butanoate?
The IUPAC name of methyl 4-(6-heptadecyloxan-2-yl)butanoate (CID 543638) is methyl 4-(6-heptadecyloxan-2-yl)butanoate.
What is the SMILES notation for methyl 4-(6-heptadecyloxan-2-yl)butanoate?
The canonical SMILES for methyl 4-(6-heptadecyloxan-2-yl)butanoate is CCCCCCCCCCCCCCCCCC1CCCC(CCCC(=O)OC)O1.
What is the InChIKey of methyl 4-(6-heptadecyloxan-2-yl)butanoate?
The InChIKey is JDXJKXNXHLOATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-22-26(30-25)23-19-24-27(28)29-2/h25-26H,3-24H2,1-2H3.
What are the key properties of methyl 4-(6-heptadecyloxan-2-yl)butanoate?
methyl 4-(6-heptadecyloxan-2-yl)butanoate has a molecular weight of 424.71 g/mol, XLogP of 8.53, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-heptadecyloxan-2-yl)butanoate is sourced from PubChem (CID 543638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).