acetic acid;dodecanoic acid;1-tetradecoxytetradecane

C42H86O5 — CID 158382459

IUPACacetic acid;dodecanoic acid;1-tetradecoxytetradecane
SMILESCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCOCCCCCCCCCCCCCC
InChIInChI=1S/C28H58O.C12H24O2.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2(3)4/h3-28H2,1-2H3;2-11H2,1H3,(H,13,14);1H3,(H,3,4)
InChIKeyRZMIGDPDUSJTSM-UHFFFAOYSA-N
MW671.15 g/mol
LogP14.49
Rot. Bonds36

About acetic acid;dodecanoic acid;1-tetradecoxytetradecane

acetic acid;dodecanoic acid;1-tetradecoxytetradecane (PubChem CID 158382459) has the molecular formula C42H86O5 and a molecular weight of 671.15 g/mol. Its IUPAC name is acetic acid;dodecanoic acid;1-tetradecoxytetradecane.

Molecular Properties

Compound Nameacetic acid;dodecanoic acid;1-tetradecoxytetradecane
PubChem CID158382459
Molecular FormulaC42H86O5
Molecular Weight671.15 g/mol
Exact Mass670.65
IUPAC Nameacetic acid;dodecanoic acid;1-tetradecoxytetradecane
SMILESCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCOCCCCCCCCCCCCCC
InChIInChI=1S/C28H58O.C12H24O2.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2(3)4/h3-28H2,1-2H3;2-11H2,1H3,(H,13,14);1H3,(H,3,4)
InChIKeyRZMIGDPDUSJTSM-UHFFFAOYSA-N
XLogP14.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.15
LogP ≤ 514.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

15-pentoxypentadecanoic acid
CID 89280169
acetic acid;decanoic acid
CID 159015360
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
sodium;acetic acid;hydride;1-tridecoxytridecane
CID 173362445
18-(12-hydroxyoctadecoxy)octadecanoic acid
CID 121473917
7-hexoxyheptan-2-one
CID 122428493
decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid
CID 87751704
docosanoic acid;1-dodecoxydodecane;2-(2-hydroxyethylamino)ethanol
CID 88797062
5-(2-docosoxyethylamino)pentanoic acid
CID 155437408
decanoic acid;propan-2-one
CID 158596023
acetic acid;hexanoic acid;silver
CID 22889705
hexadecanoic acid;propan-2-one
CID 87722461

Frequently Asked Questions

What is the IUPAC name of acetic acid;dodecanoic acid;1-tetradecoxytetradecane?
The IUPAC name of acetic acid;dodecanoic acid;1-tetradecoxytetradecane (CID 158382459) is acetic acid;dodecanoic acid;1-tetradecoxytetradecane.
What is the SMILES notation for acetic acid;dodecanoic acid;1-tetradecoxytetradecane?
The canonical SMILES for acetic acid;dodecanoic acid;1-tetradecoxytetradecane is CC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCOCCCCCCCCCCCCCC.
What is the InChIKey of acetic acid;dodecanoic acid;1-tetradecoxytetradecane?
The InChIKey is RZMIGDPDUSJTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O.C12H24O2.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2(3)4/h3-28H2,1-2H3;2-11H2,1H3,(H,13,14);1H3,(H,3,4).
What are the key properties of acetic acid;dodecanoic acid;1-tetradecoxytetradecane?
acetic acid;dodecanoic acid;1-tetradecoxytetradecane has a molecular weight of 671.15 g/mol, XLogP of 14.49, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dodecanoic acid;1-tetradecoxytetradecane is sourced from PubChem (CID 158382459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).