12-carboxyoxydodecan-3-yl hydrogen carbonate

C14H26O6 — CID 87854832

IUPAC12-carboxyoxydodecan-3-yl hydrogen carbonate
SMILESCCC(CCCCCCCCCOC(=O)O)OC(=O)O
InChIInChI=1S/C14H26O6/c1-2-12(20-14(17)18)10-8-6-4-3-5-7-9-11-19-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)
InChIKeyCPIOWRCSHAISDR-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.28
Rot. Bonds12

About 12-carboxyoxydodecan-3-yl hydrogen carbonate

12-carboxyoxydodecan-3-yl hydrogen carbonate (PubChem CID 87854832) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is 12-carboxyoxydodecan-3-yl hydrogen carbonate.

Molecular Properties

Compound Name12-carboxyoxydodecan-3-yl hydrogen carbonate
PubChem CID87854832
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name12-carboxyoxydodecan-3-yl hydrogen carbonate
SMILESCCC(CCCCCCCCCOC(=O)O)OC(=O)O
InChIInChI=1S/C14H26O6/c1-2-12(20-14(17)18)10-8-6-4-3-5-7-9-11-19-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)
InChIKeyCPIOWRCSHAISDR-UHFFFAOYSA-N
XLogP4.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

henicosan-3-yl hydrogen carbonate
CID 87300438
6-carbamoyloxyoctyl carbamate
CID 54036926
icosan-10-yl hydrogen carbonate
CID 151448549
heptadecan-9-yl hydrogen carbonate
CID 18183422
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptacosan-14-yl hydrogen carbonate
CID 87148310
tricosan-7-yl hydrogen carbonate
CID 87300503
6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate
CID 139697671
1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate
CID 170431173
11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507
triheptacontyl hydrogen carbonate
CID 142754463

Frequently Asked Questions

What is the IUPAC name of 12-carboxyoxydodecan-3-yl hydrogen carbonate?
The IUPAC name of 12-carboxyoxydodecan-3-yl hydrogen carbonate (CID 87854832) is 12-carboxyoxydodecan-3-yl hydrogen carbonate.
What is the SMILES notation for 12-carboxyoxydodecan-3-yl hydrogen carbonate?
The canonical SMILES for 12-carboxyoxydodecan-3-yl hydrogen carbonate is CCC(CCCCCCCCCOC(=O)O)OC(=O)O.
What is the InChIKey of 12-carboxyoxydodecan-3-yl hydrogen carbonate?
The InChIKey is CPIOWRCSHAISDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6/c1-2-12(20-14(17)18)10-8-6-4-3-5-7-9-11-19-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 12-carboxyoxydodecan-3-yl hydrogen carbonate?
12-carboxyoxydodecan-3-yl hydrogen carbonate has a molecular weight of 290.36 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-carboxyoxydodecan-3-yl hydrogen carbonate is sourced from PubChem (CID 87854832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).