10,10-di(hexanoyloxy)octadecanoic acid

C30H56O6 — CID 167505982

IUPAC10,10-di(hexanoyloxy)octadecanoic acid
SMILESCCCCCCCCC(CCCCCCCCC(=O)O)(OC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C30H56O6/c1-4-7-10-11-15-20-25-30(35-28(33)23-17-8-5-2,36-29(34)24-18-9-6-3)26-21-16-13-12-14-19-22-27(31)32/h4-26H2,1-3H3,(H,31,32)
InChIKeyGQVAFCDNHKWICK-UHFFFAOYSA-N
MW512.77 g/mol
LogP8.89
Rot. Bonds26

About 10,10-di(hexanoyloxy)octadecanoic acid

10,10-di(hexanoyloxy)octadecanoic acid (PubChem CID 167505982) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is 10,10-di(hexanoyloxy)octadecanoic acid.

Molecular Properties

Compound Name10,10-di(hexanoyloxy)octadecanoic acid
PubChem CID167505982
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Name10,10-di(hexanoyloxy)octadecanoic acid
SMILESCCCCCCCCC(CCCCCCCCC(=O)O)(OC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C30H56O6/c1-4-7-10-11-15-20-25-30(35-28(33)23-17-8-5-2,36-29(34)24-18-9-6-3)26-21-16-13-12-14-19-22-27(31)32/h4-26H2,1-3H3,(H,31,32)
InChIKeyGQVAFCDNHKWICK-UHFFFAOYSA-N
XLogP8.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
5-decanoyloxytridecan-5-yl decanoate
CID 141172184
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
(12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate
CID 123190758
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
9-decanoyloxy-9-oxononanoic acid
CID 170637743
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid
CID 54065647
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;hydride;tritriacontanoic acid
CID 173321714

Frequently Asked Questions

What is the IUPAC name of 10,10-di(hexanoyloxy)octadecanoic acid?
The IUPAC name of 10,10-di(hexanoyloxy)octadecanoic acid (CID 167505982) is 10,10-di(hexanoyloxy)octadecanoic acid.
What is the SMILES notation for 10,10-di(hexanoyloxy)octadecanoic acid?
The canonical SMILES for 10,10-di(hexanoyloxy)octadecanoic acid is CCCCCCCCC(CCCCCCCCC(=O)O)(OC(=O)CCCCC)OC(=O)CCCCC.
What is the InChIKey of 10,10-di(hexanoyloxy)octadecanoic acid?
The InChIKey is GQVAFCDNHKWICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O6/c1-4-7-10-11-15-20-25-30(35-28(33)23-17-8-5-2,36-29(34)24-18-9-6-3)26-21-16-13-12-14-19-22-27(31)32/h4-26H2,1-3H3,(H,31,32).
What are the key properties of 10,10-di(hexanoyloxy)octadecanoic acid?
10,10-di(hexanoyloxy)octadecanoic acid has a molecular weight of 512.77 g/mol, XLogP of 8.89, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-di(hexanoyloxy)octadecanoic acid is sourced from PubChem (CID 167505982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).