2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid

C23H32O7 — CID 145213180

IUPAC2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid
SMILESCC(O)CCC1CCC2Cc3c(cccc3OCC(=O)OCCOCC(=O)O)CC12
InChIInChI=1S/C23H32O7/c1-15(24)5-6-16-7-8-18-12-20-17(11-19(16)18)3-2-4-21(20)30-14-23(27)29-10-9-28-13-22(25)26/h2-4,15-16,18-19,24H,5-14H2,1H3,(H,25,26)
InChIKeyYMVZYIBMNIUHEW-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.61
Rot. Bonds11

About 2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid

2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid (PubChem CID 145213180) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid
PubChem CID145213180
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid
SMILESCC(O)CCC1CCC2Cc3c(cccc3OCC(=O)OCCOCC(=O)O)CC12
InChIInChI=1S/C23H32O7/c1-15(24)5-6-16-7-8-18-12-20-17(11-19(16)18)3-2-4-21(20)30-14-23(27)29-10-9-28-13-22(25)26/h2-4,15-16,18-19,24H,5-14H2,1H3,(H,25,26)
InChIKeyYMVZYIBMNIUHEW-UHFFFAOYSA-N
XLogP2.61
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid (CID 145213180) is 2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid is CC(O)CCC1CCC2Cc3c(cccc3OCC(=O)OCCOCC(=O)O)CC12.
What is the InChIKey of 2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid?
The InChIKey is YMVZYIBMNIUHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O7/c1-15(24)5-6-16-7-8-18-12-20-17(11-19(16)18)3-2-4-21(20)30-14-23(27)29-10-9-28-13-22(25)26/h2-4,15-16,18-19,24H,5-14H2,1H3,(H,25,26).
What are the key properties of 2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid?
2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid has a molecular weight of 420.50 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid is sourced from PubChem (CID 145213180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).