carbonic acid;1,2-dihexylbenzene

C19H32O3 — CID 174444225

IUPACcarbonic acid;1,2-dihexylbenzene
SMILESCCCCCCc1ccccc1CCCCCC.O=C(O)O
InChIInChI=1S/C18H30.CH2O3/c1-3-5-7-9-13-17-15-11-12-16-18(17)14-10-8-6-4-2;2-1(3)4/h11-12,15-16H,3-10,13-14H2,1-2H3;(H2,2,3,4)
InChIKeyOAOSZMLHUAKTGH-UHFFFAOYSA-N
MW308.46 g/mol
LogP6.15
Rot. Bonds10

About carbonic acid;1,2-dihexylbenzene

carbonic acid;1,2-dihexylbenzene (PubChem CID 174444225) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is carbonic acid;1,2-dihexylbenzene.

Molecular Properties

Compound Namecarbonic acid;1,2-dihexylbenzene
PubChem CID174444225
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Namecarbonic acid;1,2-dihexylbenzene
SMILESCCCCCCc1ccccc1CCCCCC.O=C(O)O
InChIInChI=1S/C18H30.CH2O3/c1-3-5-7-9-13-17-15-11-12-16-18(17)14-10-8-6-4-2;2-1(3)4/h11-12,15-16H,3-10,13-14H2,1-2H3;(H2,2,3,4)
InChIKeyOAOSZMLHUAKTGH-UHFFFAOYSA-N
XLogP6.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;1,2-dioctylbenzene
CID 174715227
carbonic acid;bis(2-nonylphenol)
CID 69221300
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-nonyl-2-pentylbenzene
CID 54050070
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-dihexylbenzene?
The IUPAC name of carbonic acid;1,2-dihexylbenzene (CID 174444225) is carbonic acid;1,2-dihexylbenzene.
What is the SMILES notation for carbonic acid;1,2-dihexylbenzene?
The canonical SMILES for carbonic acid;1,2-dihexylbenzene is CCCCCCc1ccccc1CCCCCC.O=C(O)O.
What is the InChIKey of carbonic acid;1,2-dihexylbenzene?
The InChIKey is OAOSZMLHUAKTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.CH2O3/c1-3-5-7-9-13-17-15-11-12-16-18(17)14-10-8-6-4-2;2-1(3)4/h11-12,15-16H,3-10,13-14H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;1,2-dihexylbenzene?
carbonic acid;1,2-dihexylbenzene has a molecular weight of 308.46 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1,2-dihexylbenzene is sourced from PubChem (CID 174444225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).