decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid

C22H44O8 — CID 87751704

IUPACdecanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid
SMILESCCCCCCCCCC(=O)O.O=C(O)CCCCCCOCC(CO)(CO)CO
InChIInChI=1S/C12H24O6.C10H20O2/c13-7-12(8-14,9-15)10-18-6-4-2-1-3-5-11(16)17;1-2-3-4-5-6-7-8-9-10(11)12/h13-15H,1-10H2,(H,16,17);2-9H2,1H3,(H,11,12)
InChIKeyWFJPAJHPCJRXKF-UHFFFAOYSA-N
MW436.59 g/mol
LogP3.21
Rot. Bonds20

About decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid

decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid (PubChem CID 87751704) has the molecular formula C22H44O8 and a molecular weight of 436.59 g/mol. Its IUPAC name is decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid.

Molecular Properties

Compound Namedecanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid
PubChem CID87751704
Molecular FormulaC22H44O8
Molecular Weight436.59 g/mol
Exact Mass436.30
IUPAC Namedecanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid
SMILESCCCCCCCCCC(=O)O.O=C(O)CCCCCCOCC(CO)(CO)CO
InChIInChI=1S/C12H24O6.C10H20O2/c13-7-12(8-14,9-15)10-18-6-4-2-1-3-5-11(16)17;1-2-3-4-5-6-7-8-9-10(11)12/h13-15H,1-10H2,(H,16,17);2-9H2,1H3,(H,11,12)
InChIKeyWFJPAJHPCJRXKF-UHFFFAOYSA-N
XLogP3.21
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87517371
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid
CID 174347772
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
15-pentoxypentadecanoic acid
CID 89280169
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
CID 172688556
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608

Frequently Asked Questions

What is the IUPAC name of decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid?
The IUPAC name of decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid (CID 87751704) is decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid.
What is the SMILES notation for decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid?
The canonical SMILES for decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid is CCCCCCCCCC(=O)O.O=C(O)CCCCCCOCC(CO)(CO)CO.
What is the InChIKey of decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid?
The InChIKey is WFJPAJHPCJRXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O6.C10H20O2/c13-7-12(8-14,9-15)10-18-6-4-2-1-3-5-11(16)17;1-2-3-4-5-6-7-8-9-10(11)12/h13-15H,1-10H2,(H,16,17);2-9H2,1H3,(H,11,12).
What are the key properties of decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid?
decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid has a molecular weight of 436.59 g/mol, XLogP of 3.21, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid is sourced from PubChem (CID 87751704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).