(2-butyl-3-heptylphenyl) hydrogen carbonate

C18H28O3 — CID 67182591

IUPAC(2-butyl-3-heptylphenyl) hydrogen carbonate
SMILESCCCCCCCc1cccc(OC(=O)O)c1CCCC
InChIInChI=1S/C18H28O3/c1-3-5-7-8-9-11-15-12-10-14-17(21-18(19)20)16(15)13-6-4-2/h10,12,14H,3-9,11,13H2,1-2H3,(H,19,20)
InChIKeyKVZQBNSQWKVIQV-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.60
Rot. Bonds10

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

(2-butyl-3-heptylphenyl) hydrogen carbonate (PubChem CID 67182591) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2-butyl-3-heptylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-butyl-3-heptylphenyl) hydrogen carbonate
PubChem CID67182591
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(2-butyl-3-heptylphenyl) hydrogen carbonate
SMILESCCCCCCCc1cccc(OC(=O)O)c1CCCC
InChIInChI=1S/C18H28O3/c1-3-5-7-8-9-11-15-12-10-14-17(21-18(19)20)16(15)13-6-4-2/h10,12,14H,3-9,11,13H2,1-2H3,(H,19,20)
InChIKeyKVZQBNSQWKVIQV-UHFFFAOYSA-N
XLogP5.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.60
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

(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(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
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
(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
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125

Frequently Asked Questions

What is the IUPAC name of (2-butyl-3-heptylphenyl) hydrogen carbonate?
The IUPAC name of (2-butyl-3-heptylphenyl) hydrogen carbonate (CID 67182591) is (2-butyl-3-heptylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-butyl-3-heptylphenyl) hydrogen carbonate?
The canonical SMILES for (2-butyl-3-heptylphenyl) hydrogen carbonate is CCCCCCCc1cccc(OC(=O)O)c1CCCC.
What is the InChIKey of (2-butyl-3-heptylphenyl) hydrogen carbonate?
The InChIKey is KVZQBNSQWKVIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-5-7-8-9-11-15-12-10-14-17(21-18(19)20)16(15)13-6-4-2/h10,12,14H,3-9,11,13H2,1-2H3,(H,19,20).
What are the key properties of (2-butyl-3-heptylphenyl) hydrogen carbonate?
(2-butyl-3-heptylphenyl) hydrogen carbonate has a molecular weight of 292.42 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-3-heptylphenyl) hydrogen carbonate is sourced from PubChem (CID 67182591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).