carboxy hydrogen carbonate;1,2-dioctylbenzene

C24H40O5 — CID 157253642

IUPACcarboxy hydrogen carbonate;1,2-dioctylbenzene
SMILESCCCCCCCCc1ccccc1CCCCCCCC.O=C(O)OC(=O)O
InChIInChI=1S/C22H38.C2H2O5/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2;3-1(4)7-2(5)6/h15-16,19-20H,3-14,17-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAWPXDAAOIVXPEM-UHFFFAOYSA-N
MW408.58 g/mol
LogP7.85
Rot. Bonds14

About carboxy hydrogen carbonate;1,2-dioctylbenzene

carboxy hydrogen carbonate;1,2-dioctylbenzene (PubChem CID 157253642) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is carboxy hydrogen carbonate;1,2-dioctylbenzene.

Molecular Properties

Compound Namecarboxy hydrogen carbonate;1,2-dioctylbenzene
PubChem CID157253642
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Namecarboxy hydrogen carbonate;1,2-dioctylbenzene
SMILESCCCCCCCCc1ccccc1CCCCCCCC.O=C(O)OC(=O)O
InChIInChI=1S/C22H38.C2H2O5/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2;3-1(4)7-2(5)6/h15-16,19-20H,3-14,17-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAWPXDAAOIVXPEM-UHFFFAOYSA-N
XLogP7.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-dihexylbenzene;hydrate
CID 172833093
carbonic acid;bis(2-nonylphenol)
CID 69221300
dihydroxy(oxo)phosphanium;1,2-dioctylbenzene
CID 67709665
(2-pentylphenyl) hydrogen carbonate
CID 66866102

Frequently Asked Questions

What is the IUPAC name of carboxy hydrogen carbonate;1,2-dioctylbenzene?
The IUPAC name of carboxy hydrogen carbonate;1,2-dioctylbenzene (CID 157253642) is carboxy hydrogen carbonate;1,2-dioctylbenzene.
What is the SMILES notation for carboxy hydrogen carbonate;1,2-dioctylbenzene?
The canonical SMILES for carboxy hydrogen carbonate;1,2-dioctylbenzene is CCCCCCCCc1ccccc1CCCCCCCC.O=C(O)OC(=O)O.
What is the InChIKey of carboxy hydrogen carbonate;1,2-dioctylbenzene?
The InChIKey is AWPXDAAOIVXPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38.C2H2O5/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2;3-1(4)7-2(5)6/h15-16,19-20H,3-14,17-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of carboxy hydrogen carbonate;1,2-dioctylbenzene?
carboxy hydrogen carbonate;1,2-dioctylbenzene has a molecular weight of 408.58 g/mol, XLogP of 7.85, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy hydrogen carbonate;1,2-dioctylbenzene is sourced from PubChem (CID 157253642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).