(2-butoxy-3-butylphenyl)methyl hydrogen carbonate

C16H24O4 — CID 67299359

IUPAC(2-butoxy-3-butylphenyl)methyl hydrogen carbonate
SMILESCCCCOc1c(CCCC)cccc1COC(=O)O
InChIInChI=1S/C16H24O4/c1-3-5-8-13-9-7-10-14(12-20-16(17)18)15(13)19-11-6-4-2/h7,9-10H,3-6,8,11-12H2,1-2H3,(H,17,18)
InChIKeyYFXBQQKHHNEDSJ-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.40
Rot. Bonds9

About (2-butoxy-3-butylphenyl)methyl hydrogen carbonate

(2-butoxy-3-butylphenyl)methyl hydrogen carbonate (PubChem CID 67299359) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2-butoxy-3-butylphenyl)methyl hydrogen carbonate.

Molecular Properties

Compound Name(2-butoxy-3-butylphenyl)methyl hydrogen carbonate
PubChem CID67299359
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2-butoxy-3-butylphenyl)methyl hydrogen carbonate
SMILESCCCCOc1c(CCCC)cccc1COC(=O)O
InChIInChI=1S/C16H24O4/c1-3-5-8-13-9-7-10-14(12-20-16(17)18)15(13)19-11-6-4-2/h7,9-10H,3-6,8,11-12H2,1-2H3,(H,17,18)
InChIKeyYFXBQQKHHNEDSJ-UHFFFAOYSA-N
XLogP4.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-3-butylbenzoic acid
CID 22223226
(2-methoxy-3-methylphenyl)methyl hydrogen carbonate
CID 66777091
3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
CID 101315661
2-butoxy-3-ethylphenol
CID 67732111
2-(2-butyl-6-fluorophenoxy)ethanol
CID 58241999
N-(2-butoxy-3-propylphenyl)propanamide
CID 142121907
3-(2-methylphenyl)propyl hydrogen carbonate
CID 150352132
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
2-(butoxycarbonylamino)-6-butylbenzoic acid
CID 19845684
2-butoxybenzene-1,3-diol
CID 101011168

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-3-butylphenyl)methyl hydrogen carbonate?
The IUPAC name of (2-butoxy-3-butylphenyl)methyl hydrogen carbonate (CID 67299359) is (2-butoxy-3-butylphenyl)methyl hydrogen carbonate.
What is the SMILES notation for (2-butoxy-3-butylphenyl)methyl hydrogen carbonate?
The canonical SMILES for (2-butoxy-3-butylphenyl)methyl hydrogen carbonate is CCCCOc1c(CCCC)cccc1COC(=O)O.
What is the InChIKey of (2-butoxy-3-butylphenyl)methyl hydrogen carbonate?
The InChIKey is YFXBQQKHHNEDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-5-8-13-9-7-10-14(12-20-16(17)18)15(13)19-11-6-4-2/h7,9-10H,3-6,8,11-12H2,1-2H3,(H,17,18).
What are the key properties of (2-butoxy-3-butylphenyl)methyl hydrogen carbonate?
(2-butoxy-3-butylphenyl)methyl hydrogen carbonate has a molecular weight of 280.36 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-3-butylphenyl)methyl hydrogen carbonate is sourced from PubChem (CID 67299359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).