2-methyltridec-1-en-3-yl hydrogen carbonate

C15H28O3 — CID 156777797

IUPAC2-methyltridec-1-en-3-yl hydrogen carbonate
SMILESC=C(C)C(CCCCCCCCCC)OC(=O)O
InChIInChI=1S/C15H28O3/c1-4-5-6-7-8-9-10-11-12-14(13(2)3)18-15(16)17/h14H,2,4-12H2,1,3H3,(H,16,17)
InChIKeyMSVMTKSSWIIRAS-UHFFFAOYSA-N
MW256.39 g/mol
LogP5.16
Rot. Bonds11

About 2-methyltridec-1-en-3-yl hydrogen carbonate

2-methyltridec-1-en-3-yl hydrogen carbonate (PubChem CID 156777797) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-methyltridec-1-en-3-yl hydrogen carbonate.

Molecular Properties

Compound Name2-methyltridec-1-en-3-yl hydrogen carbonate
PubChem CID156777797
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2-methyltridec-1-en-3-yl hydrogen carbonate
SMILESC=C(C)C(CCCCCCCCCC)OC(=O)O
InChIInChI=1S/C15H28O3/c1-4-5-6-7-8-9-10-11-12-14(13(2)3)18-15(16)17/h14H,2,4-12H2,1,3H3,(H,16,17)
InChIKeyMSVMTKSSWIIRAS-UHFFFAOYSA-N
XLogP5.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.39
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
heptadecan-2-yl hydrogen carbonate
CID 87300493
nonadecan-4-yl hydrogen carbonate
CID 87300318
henicosan-3-yl hydrogen carbonate
CID 87300438
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
3-(methoxymethoxy)-2-methylnon-1-ene
CID 542508

Frequently Asked Questions

What is the IUPAC name of 2-methyltridec-1-en-3-yl hydrogen carbonate?
The IUPAC name of 2-methyltridec-1-en-3-yl hydrogen carbonate (CID 156777797) is 2-methyltridec-1-en-3-yl hydrogen carbonate.
What is the SMILES notation for 2-methyltridec-1-en-3-yl hydrogen carbonate?
The canonical SMILES for 2-methyltridec-1-en-3-yl hydrogen carbonate is C=C(C)C(CCCCCCCCCC)OC(=O)O.
What is the InChIKey of 2-methyltridec-1-en-3-yl hydrogen carbonate?
The InChIKey is MSVMTKSSWIIRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-4-5-6-7-8-9-10-11-12-14(13(2)3)18-15(16)17/h14H,2,4-12H2,1,3H3,(H,16,17).
What are the key properties of 2-methyltridec-1-en-3-yl hydrogen carbonate?
2-methyltridec-1-en-3-yl hydrogen carbonate has a molecular weight of 256.39 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyltridec-1-en-3-yl hydrogen carbonate is sourced from PubChem (CID 156777797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).