acetic acid;formic acid;hexadecyl formate

C23H46O12 — CID 173191278

IUPACacetic acid;formic acid;hexadecyl formate
SMILESCC(=O)O.CCCCCCCCCCCCCCCCOC=O.O=CO.O=CO.O=CO.O=CO
InChIInChI=1S/C17H34O2.C2H4O2.4CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18;1-2(3)4;4*2-1-3/h17H,2-16H2,1H3;1H3,(H,3,4);4*1H,(H,2,3)
InChIKeyZCJTUUQYZQNDHZ-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.53
Rot. Bonds16

About acetic acid;formic acid;hexadecyl formate

acetic acid;formic acid;hexadecyl formate (PubChem CID 173191278) has the molecular formula C23H46O12 and a molecular weight of 514.61 g/mol. Its IUPAC name is acetic acid;formic acid;hexadecyl formate.

Molecular Properties

Compound Nameacetic acid;formic acid;hexadecyl formate
PubChem CID173191278
Molecular FormulaC23H46O12
Molecular Weight514.61 g/mol
Exact Mass514.30
IUPAC Nameacetic acid;formic acid;hexadecyl formate
SMILESCC(=O)O.CCCCCCCCCCCCCCCCOC=O.O=CO.O=CO.O=CO.O=CO
InChIInChI=1S/C17H34O2.C2H4O2.4CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18;1-2(3)4;4*2-1-3/h17H,2-16H2,1H3;1H3,(H,3,4);4*1H,(H,2,3)
InChIKeyZCJTUUQYZQNDHZ-UHFFFAOYSA-N
XLogP4.53
TPSA212.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hexacosyl formate
CID 87446465
decyl formate;hydrochloride
CID 174405844
CID 162323226
CID 162323226
benzene;butyl formate;formic acid
CID 174830214
potassium;hydride;pentyl formate
CID 173073840
5-formyloxypentyl acetate
CID 87520008
11-hydroxyheptadecyl formate
CID 135177819
acetic acid;octyl acetate
CID 87556300
acetic acid;pentylmercury
CID 88743685
acetic acid;nonane
CID 174272180
acetic acid;decane
CID 172853582
butyl 6-formyloxyhexanoate
CID 57230567

Frequently Asked Questions

What is the IUPAC name of acetic acid;formic acid;hexadecyl formate?
The IUPAC name of acetic acid;formic acid;hexadecyl formate (CID 173191278) is acetic acid;formic acid;hexadecyl formate.
What is the SMILES notation for acetic acid;formic acid;hexadecyl formate?
The canonical SMILES for acetic acid;formic acid;hexadecyl formate is CC(=O)O.CCCCCCCCCCCCCCCCOC=O.O=CO.O=CO.O=CO.O=CO.
What is the InChIKey of acetic acid;formic acid;hexadecyl formate?
The InChIKey is ZCJTUUQYZQNDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2.C2H4O2.4CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18;1-2(3)4;4*2-1-3/h17H,2-16H2,1H3;1H3,(H,3,4);4*1H,(H,2,3).
What are the key properties of acetic acid;formic acid;hexadecyl formate?
acetic acid;formic acid;hexadecyl formate has a molecular weight of 514.61 g/mol, XLogP of 4.53, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;formic acid;hexadecyl formate is sourced from PubChem (CID 173191278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).