carbonic acid;1,2-dioctylbenzene

C24H42O6 — CID 174715227

IUPACcarbonic acid;1,2-dioctylbenzene
SMILESCCCCCCCCc1ccccc1CCCCCCCC.O=C(O)O.O=C(O)O
InChIInChI=1S/C22H38.2CH2O3/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2;2*2-1(3)4/h15-16,19-20H,3-14,17-18H2,1-2H3;2*(H2,2,3,4)
InChIKeyAICFIARNPBKPJA-UHFFFAOYSA-N
MW426.59 g/mol
LogP7.94
Rot. Bonds14

About carbonic acid;1,2-dioctylbenzene

carbonic acid;1,2-dioctylbenzene (PubChem CID 174715227) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is carbonic acid;1,2-dioctylbenzene.

Molecular Properties

Compound Namecarbonic acid;1,2-dioctylbenzene
PubChem CID174715227
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Namecarbonic acid;1,2-dioctylbenzene
SMILESCCCCCCCCc1ccccc1CCCCCCCC.O=C(O)O.O=C(O)O
InChIInChI=1S/C22H38.2CH2O3/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2;2*2-1(3)4/h15-16,19-20H,3-14,17-18H2,1-2H3;2*(H2,2,3,4)
InChIKeyAICFIARNPBKPJA-UHFFFAOYSA-N
XLogP7.94
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;bis(2-nonylphenol)
CID 69221300
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-dihexylbenzene;hydrate
CID 172833093
dihydroxy(oxo)phosphanium;1,2-dioctylbenzene
CID 67709665
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533

Frequently Asked Questions

What is the IUPAC name of carbonic acid;1,2-dioctylbenzene?
The IUPAC name of carbonic acid;1,2-dioctylbenzene (CID 174715227) is carbonic acid;1,2-dioctylbenzene.
What is the SMILES notation for carbonic acid;1,2-dioctylbenzene?
The canonical SMILES for carbonic acid;1,2-dioctylbenzene is CCCCCCCCc1ccccc1CCCCCCCC.O=C(O)O.O=C(O)O.
What is the InChIKey of carbonic acid;1,2-dioctylbenzene?
The InChIKey is AICFIARNPBKPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38.2CH2O3/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2;2*2-1(3)4/h15-16,19-20H,3-14,17-18H2,1-2H3;2*(H2,2,3,4).
What are the key properties of carbonic acid;1,2-dioctylbenzene?
carbonic acid;1,2-dioctylbenzene has a molecular weight of 426.59 g/mol, XLogP of 7.94, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1,2-dioctylbenzene is sourced from PubChem (CID 174715227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).