ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate

C23H44O3 — CID 142502654

IUPACethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate
SMILESC=C/C=C(\C=C)C(C)(C)CC(C)C.CC.CCCC(CCC)OC(=O)O
InChIInChI=1S/C13H22.C8H16O3.C2H6/c1-7-9-12(8-2)13(5,6)10-11(3)4;1-3-5-7(6-4-2)11-8(9)10;1-2/h7-9,11H,1-2,10H2,3-6H3;7H,3-6H2,1-2H3,(H,9,10);1-2H3/b12-9+;;
InChIKeyOHLBCTCPLCMKEQ-ANOGCNOSSA-N
MW368.60 g/mol
LogP8.03
Rot. Bonds10

About ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate

ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate (PubChem CID 142502654) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate.

Molecular Properties

Compound Nameethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate
PubChem CID142502654
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Nameethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate
SMILESC=C/C=C(\C=C)C(C)(C)CC(C)C.CC.CCCC(CCC)OC(=O)O
InChIInChI=1S/C13H22.C8H16O3.C2H6/c1-7-9-12(8-2)13(5,6)10-11(3)4;1-3-5-7(6-4-2)11-8(9)10;1-2/h7-9,11H,1-2,10H2,3-6H3;7H,3-6H2,1-2H3,(H,9,10);1-2H3/b12-9+;;
InChIKeyOHLBCTCPLCMKEQ-ANOGCNOSSA-N
XLogP8.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nonadecan-4-yl hydrogen carbonate
CID 87300318
(2-amino-2-methylheptan-4-yl) prop-2-enoate
CID 175405204
ethane;ethene;[(5E)-5-ethenyl-2,4,4-trimethylocta-5,7-dien-2-yl] acetate
CID 143775190
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
CID 90733921
1-ethoxypentan-2-yl hydrogen carbonate
CID 139923305
8-carboxyoxyundecanoic acid
CID 11053939
tricosan-7-yl hydrogen carbonate
CID 87300503
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
ethane;(3E)-4-ethenyl-5,6-dimethylnona-1,3-diene
CID 143267844

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate?
The IUPAC name of ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate (CID 142502654) is ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate.
What is the SMILES notation for ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate?
The canonical SMILES for ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate is C=C/C=C(\C=C)C(C)(C)CC(C)C.CC.CCCC(CCC)OC(=O)O.
What is the InChIKey of ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate?
The InChIKey is OHLBCTCPLCMKEQ-ANOGCNOSSA-N. The full InChI is InChI=1S/C13H22.C8H16O3.C2H6/c1-7-9-12(8-2)13(5,6)10-11(3)4;1-3-5-7(6-4-2)11-8(9)10;1-2/h7-9,11H,1-2,10H2,3-6H3;7H,3-6H2,1-2H3,(H,9,10);1-2H3/b12-9+;;.
What are the key properties of ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate?
ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate has a molecular weight of 368.60 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-4-ethenyl-5,5,7-trimethylocta-1,3-diene;heptan-4-yl hydrogen carbonate is sourced from PubChem (CID 142502654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).