heptadecan-2-yl hydrogen carbonate

C18H36O3 — CID 87300493

IUPACheptadecan-2-yl hydrogen carbonate
SMILESCCCCCCCCCCCCCCCC(C)OC(=O)O
InChIInChI=1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)21-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyUXYIGHQRHLMNSV-UHFFFAOYSA-N
MW300.48 g/mol
LogP6.55
Rot. Bonds15

About heptadecan-2-yl hydrogen carbonate

heptadecan-2-yl hydrogen carbonate (PubChem CID 87300493) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is heptadecan-2-yl hydrogen carbonate.

Molecular Properties

Compound Nameheptadecan-2-yl hydrogen carbonate
PubChem CID87300493
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Nameheptadecan-2-yl hydrogen carbonate
SMILESCCCCCCCCCCCCCCCC(C)OC(=O)O
InChIInChI=1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)21-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyUXYIGHQRHLMNSV-UHFFFAOYSA-N
XLogP6.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentacosan-2-yl acetate
CID 173416941
dodecan-2-yl carbamate
CID 87166225
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
[(2S)-dodecan-2-yl] propanoate
CID 162853259
nonan-2-yl carbamate
CID 19093303
hexadecan-2-yl propanoate
CID 154494346
heptadecan-9-yl hydrogen carbonate
CID 18183422
icosan-10-yl hydrogen carbonate
CID 151448549
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptacosan-14-yl hydrogen carbonate
CID 87148310
tricosan-7-yl hydrogen carbonate
CID 87300503
decan-2-yl 2-hydroxypropanoate
CID 118918104

Frequently Asked Questions

What is the IUPAC name of heptadecan-2-yl hydrogen carbonate?
The IUPAC name of heptadecan-2-yl hydrogen carbonate (CID 87300493) is heptadecan-2-yl hydrogen carbonate.
What is the SMILES notation for heptadecan-2-yl hydrogen carbonate?
The canonical SMILES for heptadecan-2-yl hydrogen carbonate is CCCCCCCCCCCCCCCC(C)OC(=O)O.
What is the InChIKey of heptadecan-2-yl hydrogen carbonate?
The InChIKey is UXYIGHQRHLMNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)21-18(19)20/h17H,3-16H2,1-2H3,(H,19,20).
What are the key properties of heptadecan-2-yl hydrogen carbonate?
heptadecan-2-yl hydrogen carbonate has a molecular weight of 300.48 g/mol, XLogP of 6.55, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-2-yl hydrogen carbonate is sourced from PubChem (CID 87300493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).