(2-pentylphenyl) hydrogen carbonate

C12H16O3 — CID 66866102

IUPAC(2-pentylphenyl) hydrogen carbonate
SMILESCCCCCc1ccccc1OC(=O)O
InChIInChI=1S/C12H16O3/c1-2-3-4-7-10-8-5-6-9-11(10)15-12(13)14/h5-6,8-9H,2-4,7H2,1H3,(H,13,14)
InChIKeyHQFBEVVLMDXKAC-UHFFFAOYSA-N
MW208.26 g/mol
LogP3.48
Rot. Bonds5

About (2-pentylphenyl) hydrogen carbonate

(2-pentylphenyl) hydrogen carbonate (PubChem CID 66866102) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2-pentylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-pentylphenyl) hydrogen carbonate
PubChem CID66866102
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2-pentylphenyl) hydrogen carbonate
SMILESCCCCCc1ccccc1OC(=O)O
InChIInChI=1S/C12H16O3/c1-2-3-4-7-10-8-5-6-9-11(10)15-12(13)14/h5-6,8-9H,2-4,7H2,1H3,(H,13,14)
InChIKeyHQFBEVVLMDXKAC-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.48
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-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848
(2-hexylphenyl) propanoate
CID 173224312
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
2-(2-dodecylphenoxy)acetic acid
CID 572415
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
(2-dodecylphenyl) N-phenylcarbamate
CID 141284635
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
octyl (2-pentylphenyl) carbonate
CID 67181173
butyl (2-decylphenyl) carbonate
CID 67182932

Frequently Asked Questions

What is the IUPAC name of (2-pentylphenyl) hydrogen carbonate?
The IUPAC name of (2-pentylphenyl) hydrogen carbonate (CID 66866102) is (2-pentylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-pentylphenyl) hydrogen carbonate?
The canonical SMILES for (2-pentylphenyl) hydrogen carbonate is CCCCCc1ccccc1OC(=O)O.
What is the InChIKey of (2-pentylphenyl) hydrogen carbonate?
The InChIKey is HQFBEVVLMDXKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-7-10-8-5-6-9-11(10)15-12(13)14/h5-6,8-9H,2-4,7H2,1H3,(H,13,14).
What are the key properties of (2-pentylphenyl) hydrogen carbonate?
(2-pentylphenyl) hydrogen carbonate has a molecular weight of 208.26 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentylphenyl) hydrogen carbonate is sourced from PubChem (CID 66866102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).