acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid

C46H90O10 — CID 173454892

IUPACacetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
SMILESCC(=O)O.CCCCC(CC)C(=O)O.CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C10H20O2.2C8H16O2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10(11)12;1-3-5-6-7(4-2)8(9)10;1-2-3-4-5-6-7-8(9)10;1-2(3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-9H2,1H3,(H,11,12);7H,3-6H2,1-2H3,(H,9,10);2-7H2,1H3,(H,9,10);1H3,(H,3,4)/b10-9-;;;;
InChIKeyLQGCMVGBHRVALH-HKIWRJGFSA-N
MW803.22 g/mol
LogP14.13
Rot. Bonds34

About acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid

acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid (PubChem CID 173454892) has the molecular formula C46H90O10 and a molecular weight of 803.22 g/mol. Its IUPAC name is acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid.

Molecular Properties

Compound Nameacetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
PubChem CID173454892
Molecular FormulaC46H90O10
Molecular Weight803.22 g/mol
Exact Mass802.65
IUPAC Nameacetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
SMILESCC(=O)O.CCCCC(CC)C(=O)O.CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C10H20O2.2C8H16O2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10(11)12;1-3-5-6-7(4-2)8(9)10;1-2-3-4-5-6-7-8(9)10;1-2(3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-9H2,1H3,(H,11,12);7H,3-6H2,1-2H3,(H,9,10);2-7H2,1H3,(H,9,10);1H3,(H,3,4)/b10-9-;;;;
InChIKeyLQGCMVGBHRVALH-HKIWRJGFSA-N
XLogP14.13
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.22
LogP ≤ 514.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)
CID 173429832
(E)-2-ethyldodec-6-enoic acid
CID 169209778
2-ethylhexanoic acid;octadec-9-en-1-ol
CID 173316349
CID 161458448
CID 161458448
2-ethylbutanoic acid;hexadecanoic acid
CID 174469732
acetic acid;butanoic acid;octadec-9-enoic acid
CID 173140619
2-ethylundec-5-enoic acid
CID 169209777
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255

Frequently Asked Questions

What is the IUPAC name of acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid?
The IUPAC name of acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid (CID 173454892) is acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid.
What is the SMILES notation for acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid?
The canonical SMILES for acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid is CC(=O)O.CCCCC(CC)C(=O)O.CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCC(=O)O.
What is the InChIKey of acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid?
The InChIKey is LQGCMVGBHRVALH-HKIWRJGFSA-N. The full InChI is InChI=1S/C18H34O2.C10H20O2.2C8H16O2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10(11)12;1-3-5-6-7(4-2)8(9)10;1-2-3-4-5-6-7-8(9)10;1-2(3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-9H2,1H3,(H,11,12);7H,3-6H2,1-2H3,(H,9,10);2-7H2,1H3,(H,9,10);1H3,(H,3,4)/b10-9-;;;;.
What are the key properties of acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid?
acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid has a molecular weight of 803.22 g/mol, XLogP of 14.13, 34 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;decanoic acid;2-ethylhexanoic acid;(Z)-octadec-9-enoic acid;octanoic acid is sourced from PubChem (CID 173454892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).