benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane

C49H88O5 — CID 67504750

IUPACbenzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane
SMILESCCCC(CCCCCCCCCCCCCC1CC(C)O1)OC(CCC)CCCCCCCCCCCCCC1CC(C)O1.O=C(O)c1ccccc1
InChIInChI=1S/C42H82O3.C7H6O2/c1-5-29-39(31-25-21-17-13-9-7-11-15-19-23-27-33-41-35-37(3)43-41)45-40(30-6-2)32-26-22-18-14-10-8-12-16-20-24-28-34-42-36-38(4)44-42;8-7(9)6-4-2-1-3-5-6/h37-42H,5-36H2,1-4H3;1-5H,(H,8,9)
InChIKeyPSKOZPFICBSECM-UHFFFAOYSA-N
MW757.24 g/mol
LogP15.22
Rot. Bonds35

About benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane

benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane (PubChem CID 67504750) has the molecular formula C49H88O5 and a molecular weight of 757.24 g/mol. Its IUPAC name is benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane.

Molecular Properties

Compound Namebenzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane
PubChem CID67504750
Molecular FormulaC49H88O5
Molecular Weight757.24 g/mol
Exact Mass756.66
IUPAC Namebenzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane
SMILESCCCC(CCCCCCCCCCCCCC1CC(C)O1)OC(CCC)CCCCCCCCCCCCCC1CC(C)O1.O=C(O)c1ccccc1
InChIInChI=1S/C42H82O3.C7H6O2/c1-5-29-39(31-25-21-17-13-9-7-11-15-19-23-27-33-41-35-37(3)43-41)45-40(30-6-2)32-26-22-18-14-10-8-12-16-20-24-28-34-42-36-38(4)44-42;8-7(9)6-4-2-1-3-5-6/h37-42H,5-36H2,1-4H3;1-5H,(H,8,9)
InChIKeyPSKOZPFICBSECM-UHFFFAOYSA-N
XLogP15.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.24
LogP ≤ 515.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane with MolForge

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Related Compounds

decan-4-yl benzoate
CID 13141769
2-heptyl-4-methyloxetane
CID 174470649
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate
CID 70611615
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
2-(3-tetradecyloxiran-2-yl)ethyl benzoate
CID 101321661
benzoic acid;decan-5-ol
CID 71345643
benzoic acid;3-(oxiran-2-yl)propan-1-ol
CID 71324796
benzoic acid;[(2R,5S)-5-methyloxolan-2-yl]methanol
CID 71407809
4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid
CID 23561892
9-benzhydryloxy-1-(4-tert-butylphenyl)dodecan-1-one
CID 143917604
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane?
The IUPAC name of benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane (CID 67504750) is benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane.
What is the SMILES notation for benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane?
The canonical SMILES for benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane is CCCC(CCCCCCCCCCCCCC1CC(C)O1)OC(CCC)CCCCCCCCCCCCCC1CC(C)O1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane?
The InChIKey is PSKOZPFICBSECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O3.C7H6O2/c1-5-29-39(31-25-21-17-13-9-7-11-15-19-23-27-33-41-35-37(3)43-41)45-40(30-6-2)32-26-22-18-14-10-8-12-16-20-24-28-34-42-36-38(4)44-42;8-7(9)6-4-2-1-3-5-6/h37-42H,5-36H2,1-4H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane?
benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane has a molecular weight of 757.24 g/mol, XLogP of 15.22, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-methyl-4-[14-[17-(4-methyloxetan-2-yl)heptadecan-4-yloxy]heptadecyl]oxetane is sourced from PubChem (CID 67504750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).