(3-butyl-2-nonylphenyl) hydrogen carbonate

C20H32O3 — CID 67180940

IUPAC(3-butyl-2-nonylphenyl) hydrogen carbonate
SMILESCCCCCCCCCc1c(CCCC)cccc1OC(=O)O
InChIInChI=1S/C20H32O3/c1-3-5-7-8-9-10-11-15-18-17(13-6-4-2)14-12-16-19(18)23-20(21)22/h12,14,16H,3-11,13,15H2,1-2H3,(H,21,22)
InChIKeyYVQJFCCEKWLTFW-UHFFFAOYSA-N
MW320.47 g/mol
LogP6.38
Rot. Bonds12

About (3-butyl-2-nonylphenyl) hydrogen carbonate

(3-butyl-2-nonylphenyl) hydrogen carbonate (PubChem CID 67180940) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3-butyl-2-nonylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-butyl-2-nonylphenyl) hydrogen carbonate
PubChem CID67180940
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3-butyl-2-nonylphenyl) hydrogen carbonate
SMILESCCCCCCCCCc1c(CCCC)cccc1OC(=O)O
InChIInChI=1S/C20H32O3/c1-3-5-7-8-9-10-11-15-18-17(13-6-4-2)14-12-16-19(18)23-20(21)22/h12,14,16H,3-11,13,15H2,1-2H3,(H,21,22)
InChIKeyYVQJFCCEKWLTFW-UHFFFAOYSA-N
XLogP6.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
bis(2,3-dihexylphenyl) carbonate
CID 67179233
(2-pentylphenyl) hydrogen carbonate
CID 66866102
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848
[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate
CID 67178799
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2-nonylphenyl) hydrogen carbonate?
The IUPAC name of (3-butyl-2-nonylphenyl) hydrogen carbonate (CID 67180940) is (3-butyl-2-nonylphenyl) hydrogen carbonate.
What is the SMILES notation for (3-butyl-2-nonylphenyl) hydrogen carbonate?
The canonical SMILES for (3-butyl-2-nonylphenyl) hydrogen carbonate is CCCCCCCCCc1c(CCCC)cccc1OC(=O)O.
What is the InChIKey of (3-butyl-2-nonylphenyl) hydrogen carbonate?
The InChIKey is YVQJFCCEKWLTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-5-7-8-9-10-11-15-18-17(13-6-4-2)14-12-16-19(18)23-20(21)22/h12,14,16H,3-11,13,15H2,1-2H3,(H,21,22).
What are the key properties of (3-butyl-2-nonylphenyl) hydrogen carbonate?
(3-butyl-2-nonylphenyl) hydrogen carbonate has a molecular weight of 320.47 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2-nonylphenyl) hydrogen carbonate is sourced from PubChem (CID 67180940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).