[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate

C27H38O3 — CID 67178814

IUPAC[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate
SMILESCCCCCc1ccccc1C(CCCCCCCCc1ccccc1)OC(=O)O
InChIInChI=1S/C27H38O3/c1-2-3-9-19-24-20-14-15-21-25(24)26(30-27(28)29)22-13-7-5-4-6-10-16-23-17-11-8-12-18-23/h8,11-12,14-15,17-18,20-21,26H,2-7,9-10,13,16,19,22H2,1H3,(H,28,29)
InChIKeyGXGFNRQEZWNHND-UHFFFAOYSA-N
MW410.60 g/mol
LogP8.13
Rot. Bonds15

About [1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate

[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate (PubChem CID 67178814) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate
PubChem CID67178814
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate
SMILESCCCCCc1ccccc1C(CCCCCCCCc1ccccc1)OC(=O)O
InChIInChI=1S/C27H38O3/c1-2-3-9-19-24-20-14-15-21-25(24)26(30-27(28)29)22-13-7-5-4-6-10-16-23-17-11-8-12-18-23/h8,11-12,14-15,17-18,20-21,26H,2-7,9-10,13,16,19,22H2,1H3,(H,28,29)
InChIKeyGXGFNRQEZWNHND-UHFFFAOYSA-N
XLogP8.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate
CID 67182432
1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
[8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate
CID 67179642
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
[4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate
CID 67183033
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
1-(4-iodophenyl)nonyl hydrogen carbonate
CID 54410310

Frequently Asked Questions

What is the IUPAC name of [1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate?
The IUPAC name of [1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate (CID 67178814) is [1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate.
What is the SMILES notation for [1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate?
The canonical SMILES for [1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate is CCCCCc1ccccc1C(CCCCCCCCc1ccccc1)OC(=O)O.
What is the InChIKey of [1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate?
The InChIKey is GXGFNRQEZWNHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-2-3-9-19-24-20-14-15-21-25(24)26(30-27(28)29)22-13-7-5-4-6-10-16-23-17-11-8-12-18-23/h8,11-12,14-15,17-18,20-21,26H,2-7,9-10,13,16,19,22H2,1H3,(H,28,29).
What are the key properties of [1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate?
[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate has a molecular weight of 410.60 g/mol, XLogP of 8.13, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate is sourced from PubChem (CID 67178814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).