heptadecan-9-yl hydrogen carbonate

C18H36O3 — CID 18183422

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

About heptadecan-9-yl hydrogen carbonate

heptadecan-9-yl hydrogen carbonate (PubChem CID 18183422) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is heptadecan-9-yl hydrogen carbonate.

Molecular Properties

Compound Nameheptadecan-9-yl hydrogen carbonate
PubChem CID18183422
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Nameheptadecan-9-yl hydrogen carbonate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)O
InChIInChI=1S/C18H36O3/c1-3-5-7-9-11-13-15-17(21-18(19)20)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyKCPBTSOEIGABMK-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

hexacosan-8-yl hydrogen carbonate
CID 87300461
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
nonadecan-4-yl hydrogen carbonate
CID 87300318
1-hydroxypentadecan-3-yl hydrogen carbonate
CID 118165795
henicosan-3-yl hydrogen carbonate
CID 87300438
24-bromotetracosan-9-yl hydrogen carbonate
CID 172800180
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
1-ethoxydecan-2-yl hydrogen carbonate
CID 139923221
1-cyanononan-4-yl hydrogen carbonate
CID 175190437
1-(2-methoxyethoxy)decan-4-yl hydrogen carbonate
CID 87841165

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl hydrogen carbonate?
The IUPAC name of heptadecan-9-yl hydrogen carbonate (CID 18183422) is heptadecan-9-yl hydrogen carbonate.
What is the SMILES notation for heptadecan-9-yl hydrogen carbonate?
The canonical SMILES for heptadecan-9-yl hydrogen carbonate is CCCCCCCCC(CCCCCCCC)OC(=O)O.
What is the InChIKey of heptadecan-9-yl hydrogen carbonate?
The InChIKey is KCPBTSOEIGABMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-3-5-7-9-11-13-15-17(21-18(19)20)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,19,20).
What are the key properties of heptadecan-9-yl hydrogen carbonate?
heptadecan-9-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-9-yl hydrogen carbonate is sourced from PubChem (CID 18183422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).