(3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene

C21H40O2 — CID 24744921

IUPAC(3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene
SMILESCCCCCCCCCO[C@H]1C=CC[C@H]1CCOCCC(C)C
InChIInChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-16-23-21-13-11-12-20(21)15-18-22-17-14-19(2)3/h11,13,19-21H,4-10,12,14-18H2,1-3H3/t20-,21-/m0/s1
InChIKeyRARONMVSEDXYIY-SFTDATJTSA-N
MW324.55 g/mol
LogP6.15
Rot. Bonds15

About (3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene

(3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene (PubChem CID 24744921) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is (3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene.

Molecular Properties

Compound Name(3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene
PubChem CID24744921
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name(3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene
SMILESCCCCCCCCCO[C@H]1C=CC[C@H]1CCOCCC(C)C
InChIInChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-16-23-21-13-11-12-20(21)15-18-22-17-14-19(2)3/h11,13,19-21H,4-10,12,14-18H2,1-3H3/t20-,21-/m0/s1
InChIKeyRARONMVSEDXYIY-SFTDATJTSA-N
XLogP6.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene?
The IUPAC name of (3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene (CID 24744921) is (3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene.
What is the SMILES notation for (3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene?
The canonical SMILES for (3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene is CCCCCCCCCO[C@H]1C=CC[C@H]1CCOCCC(C)C.
What is the InChIKey of (3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene?
The InChIKey is RARONMVSEDXYIY-SFTDATJTSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-16-23-21-13-11-12-20(21)15-18-22-17-14-19(2)3/h11,13,19-21H,4-10,12,14-18H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of (3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene?
(3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene has a molecular weight of 324.55 g/mol, XLogP of 6.15, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-(3-methylbutoxy)ethyl]-3-nonoxycyclopentene is sourced from PubChem (CID 24744921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).