2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid

C22H32O5 — CID 121349096

IUPAC2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCCCCC(C(C)O)C(OC(=O)C1CCCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C22H32O5/c1-3-4-12-17(15(2)23)20(16-10-6-5-7-11-16)27-22(26)19-14-9-8-13-18(19)21(24)25/h5-7,10-11,15,17-20,23H,3-4,8-9,12-14H2,1-2H3,(H,24,25)
InChIKeyJFWPVJKLSVVQJP-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.35
Rot. Bonds9

About 2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid

2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 121349096) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid
PubChem CID121349096
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCCCCC(C(C)O)C(OC(=O)C1CCCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C22H32O5/c1-3-4-12-17(15(2)23)20(16-10-6-5-7-11-16)27-22(26)19-14-9-8-13-18(19)21(24)25/h5-7,10-11,15,17-20,23H,3-4,8-9,12-14H2,1-2H3,(H,24,25)
InChIKeyJFWPVJKLSVVQJP-UHFFFAOYSA-N
XLogP4.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
2-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471571
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(3-methylundecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69477008
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69472547
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid (CID 121349096) is 2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid is CCCCC(C(C)O)C(OC(=O)C1CCCCC1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is JFWPVJKLSVVQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-3-4-12-17(15(2)23)20(16-10-6-5-7-11-16)27-22(26)19-14-9-8-13-18(19)21(24)25/h5-7,10-11,15,17-20,23H,3-4,8-9,12-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid?
2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 376.49 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethyl)-1-phenylhexoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121349096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).