(2-ethyl-1-phenylhexyl) hydrogen carbonate

C15H22O3 — CID 176898720

IUPAC(2-ethyl-1-phenylhexyl) hydrogen carbonate
SMILESCCCCC(CC)C(OC(=O)O)c1ccccc1
InChIInChI=1S/C15H22O3/c1-3-5-9-12(4-2)14(18-15(16)17)13-10-7-6-8-11-13/h6-8,10-12,14H,3-5,9H2,1-2H3,(H,16,17)
InChIKeyDYSSRAJQTLWIRH-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.64
Rot. Bonds7

About (2-ethyl-1-phenylhexyl) hydrogen carbonate

(2-ethyl-1-phenylhexyl) hydrogen carbonate (PubChem CID 176898720) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2-ethyl-1-phenylhexyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-ethyl-1-phenylhexyl) hydrogen carbonate
PubChem CID176898720
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2-ethyl-1-phenylhexyl) hydrogen carbonate
SMILESCCCCC(CC)C(OC(=O)O)c1ccccc1
InChIInChI=1S/C15H22O3/c1-3-5-9-12(4-2)14(18-15(16)17)13-10-7-6-8-11-13/h6-8,10-12,14H,3-5,9H2,1-2H3,(H,16,17)
InChIKeyDYSSRAJQTLWIRH-UHFFFAOYSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethyl-1-phenylheptyl) formate
CID 174539302
(2-ethyl-1-phenyldecyl) formate
CID 174631629
[(1S)-1-phenylpentyl] acetate
CID 12651064
3-phenylheptanamide
CID 91447364
(2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate
CID 151200782
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
4-ethylnonan-5-ylbenzene
CID 173025957
(1S)-1-phenylpentan-1-ol
CID 6992754
bis(1-phenyloctyl) carbonate
CID 67179048
N-(2-ethyl-1-phenylhexyl)formamide
CID 138546224
3-ethyl-2-phenylhexanoic acid
CID 143465377

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1-phenylhexyl) hydrogen carbonate?
The IUPAC name of (2-ethyl-1-phenylhexyl) hydrogen carbonate (CID 176898720) is (2-ethyl-1-phenylhexyl) hydrogen carbonate.
What is the SMILES notation for (2-ethyl-1-phenylhexyl) hydrogen carbonate?
The canonical SMILES for (2-ethyl-1-phenylhexyl) hydrogen carbonate is CCCCC(CC)C(OC(=O)O)c1ccccc1.
What is the InChIKey of (2-ethyl-1-phenylhexyl) hydrogen carbonate?
The InChIKey is DYSSRAJQTLWIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-5-9-12(4-2)14(18-15(16)17)13-10-7-6-8-11-13/h6-8,10-12,14H,3-5,9H2,1-2H3,(H,16,17).
What are the key properties of (2-ethyl-1-phenylhexyl) hydrogen carbonate?
(2-ethyl-1-phenylhexyl) hydrogen carbonate has a molecular weight of 250.34 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1-phenylhexyl) hydrogen carbonate is sourced from PubChem (CID 176898720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).