carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene

C21H46O6 — CID 175609523

IUPACcarbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene
SMILESC=CC.CC(O)CO.CCCCCC(C)OC(C)CCCCC.O=C(O)O
InChIInChI=1S/C14H30O.C3H8O2.C3H6.CH2O3/c1-5-7-9-11-13(3)15-14(4)12-10-8-6-2;1-3(5)2-4;1-3-2;2-1(3)4/h13-14H,5-12H2,1-4H3;3-5H,2H2,1H3;3H,1H2,2H3;(H2,2,3,4)
InChIKeyJTGNCENZFZWRLK-UHFFFAOYSA-N
MW394.59 g/mol
LogP5.71
Rot. Bonds11

About carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene

carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene (PubChem CID 175609523) has the molecular formula C21H46O6 and a molecular weight of 394.59 g/mol. Its IUPAC name is carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene.

Molecular Properties

Compound Namecarbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene
PubChem CID175609523
Molecular FormulaC21H46O6
Molecular Weight394.59 g/mol
Exact Mass394.33
IUPAC Namecarbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene
SMILESC=CC.CC(O)CO.CCCCCC(C)OC(C)CCCCC.O=C(O)O
InChIInChI=1S/C14H30O.C3H8O2.C3H6.CH2O3/c1-5-7-9-11-13(3)15-14(4)12-10-8-6-2;1-3(5)2-4;1-3-2;2-1(3)4/h13-14H,5-12H2,1-4H3;3-5H,2H2,1H3;3H,1H2,2H3;(H2,2,3,4)
InChIKeyJTGNCENZFZWRLK-UHFFFAOYSA-N
XLogP5.71
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.59
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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CID 158413236
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Frequently Asked Questions

What is the IUPAC name of carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene?
The IUPAC name of carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene (CID 175609523) is carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene.
What is the SMILES notation for carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene?
The canonical SMILES for carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene is C=CC.CC(O)CO.CCCCCC(C)OC(C)CCCCC.O=C(O)O.
What is the InChIKey of carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene?
The InChIKey is JTGNCENZFZWRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O.C3H8O2.C3H6.CH2O3/c1-5-7-9-11-13(3)15-14(4)12-10-8-6-2;1-3(5)2-4;1-3-2;2-1(3)4/h13-14H,5-12H2,1-4H3;3-5H,2H2,1H3;3H,1H2,2H3;(H2,2,3,4).
What are the key properties of carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene?
carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene has a molecular weight of 394.59 g/mol, XLogP of 5.71, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2-heptan-2-yloxyheptane;propane-1,2-diol;prop-1-ene is sourced from PubChem (CID 175609523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).