10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid

C32H62O4 — CID 54065647

IUPAC10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid
SMILESCCCCCCCCCC(OC(=O)CCCCCCCCC(=O)O)(C(C)CCCC)C(C)CCCC
InChIInChI=1S/C32H62O4/c1-6-9-12-13-16-19-22-27-32(28(4)23-10-7-2,29(5)24-11-8-3)36-31(35)26-21-18-15-14-17-20-25-30(33)34/h28-29H,6-27H2,1-5H3,(H,33,34)
InChIKeyMCTFSEABMGFWHH-UHFFFAOYSA-N
MW510.84 g/mol
LogP10.27
Rot. Bonds26

About 10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid

10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid (PubChem CID 54065647) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is 10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid.

Molecular Properties

Compound Name10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid
PubChem CID54065647
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Name10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid
SMILESCCCCCCCCCC(OC(=O)CCCCCCCCC(=O)O)(C(C)CCCC)C(C)CCCC
InChIInChI=1S/C32H62O4/c1-6-9-12-13-16-19-22-27-32(28(4)23-10-7-2,29(5)24-11-8-3)36-31(35)26-21-18-15-14-17-20-25-30(33)34/h28-29H,6-27H2,1-5H3,(H,33,34)
InChIKeyMCTFSEABMGFWHH-UHFFFAOYSA-N
XLogP10.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
10,10-di(hexanoyloxy)octadecanoic acid
CID 167505982
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
9-decanoyloxy-9-oxononanoic acid
CID 170637743
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
2-heptyl-2,3-di(propan-2-yl)nonanedioic acid
CID 87579641
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
20-octadecanoyloxytetracosanoic acid
CID 133049399
5-pentadecanoyloxyhexanoic acid
CID 138134299
20-tetradecanoyloxytetracosanoic acid
CID 133048465

Frequently Asked Questions

What is the IUPAC name of 10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid?
The IUPAC name of 10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid (CID 54065647) is 10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid.
What is the SMILES notation for 10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid?
The canonical SMILES for 10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid is CCCCCCCCCC(OC(=O)CCCCCCCCC(=O)O)(C(C)CCCC)C(C)CCCC.
What is the InChIKey of 10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid?
The InChIKey is MCTFSEABMGFWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-6-9-12-13-16-19-22-27-32(28(4)23-10-7-2,29(5)24-11-8-3)36-31(35)26-21-18-15-14-17-20-25-30(33)34/h28-29H,6-27H2,1-5H3,(H,33,34).
What are the key properties of 10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid?
10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid has a molecular weight of 510.84 g/mol, XLogP of 10.27, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid is sourced from PubChem (CID 54065647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).