[1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate

C25H34O3 — CID 67182432

IUPAC[1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate
SMILESCCCCc1ccccc1C(CCCCCCCc1ccccc1)OC(=O)O
InChIInChI=1S/C25H34O3/c1-2-3-17-22-18-12-13-19-23(22)24(28-25(26)27)20-11-6-4-5-8-14-21-15-9-7-10-16-21/h7,9-10,12-13,15-16,18-19,24H,2-6,8,11,14,17,20H2,1H3,(H,26,27)
InChIKeyRTTCOGHLQOLQHE-UHFFFAOYSA-N
MW382.54 g/mol
LogP7.35
Rot. Bonds13

About [1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate

[1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate (PubChem CID 67182432) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is [1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate
PubChem CID67182432
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name[1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate
SMILESCCCCc1ccccc1C(CCCCCCCc1ccccc1)OC(=O)O
InChIInChI=1S/C25H34O3/c1-2-3-17-22-18-12-13-19-23(22)24(28-25(26)27)20-11-6-4-5-8-14-21-15-9-7-10-16-21/h7,9-10,12-13,15-16,18-19,24H,2-6,8,11,14,17,20H2,1H3,(H,26,27)
InChIKeyRTTCOGHLQOLQHE-UHFFFAOYSA-N
XLogP7.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 57.35
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-pentylphenyl)-9-phenylnonyl] hydrogen carbonate
CID 67178814
1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
[4-phenyl-1-(2,3,4-trimethylphenyl)butyl] hydrogen carbonate
CID 67183033
butylbenzene;carbonic acid
CID 158278492
[8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate
CID 67179642
1-butyl-2-[1-[1-(2-butylphenyl)butoxy]butyl]benzene
CID 139328587
5-[2-(8-phenyloctyl)phenyl]nonanedioic acid
CID 57285894
1-phenylhexan-3-yl hydrogen carbonate
CID 67178978

Frequently Asked Questions

What is the IUPAC name of [1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate?
The IUPAC name of [1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate (CID 67182432) is [1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate.
What is the SMILES notation for [1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate?
The canonical SMILES for [1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate is CCCCc1ccccc1C(CCCCCCCc1ccccc1)OC(=O)O.
What is the InChIKey of [1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate?
The InChIKey is RTTCOGHLQOLQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-2-3-17-22-18-12-13-19-23(22)24(28-25(26)27)20-11-6-4-5-8-14-21-15-9-7-10-16-21/h7,9-10,12-13,15-16,18-19,24H,2-6,8,11,14,17,20H2,1H3,(H,26,27).
What are the key properties of [1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate?
[1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate has a molecular weight of 382.54 g/mol, XLogP of 7.35, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate is sourced from PubChem (CID 67182432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).