2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane

C25H37ClO3 — CID 67907912

IUPAC2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane
SMILESC=C1C(CCCCCCCCOc2ccc(Cl)cc2)C1CCOC1CCCCO1
InChIInChI=1S/C25H37ClO3/c1-20-23(24(20)16-19-29-25-11-7-9-18-28-25)10-6-4-2-3-5-8-17-27-22-14-12-21(26)13-15-22/h12-15,23-25H,1-11,16-19H2
InChIKeyRDMULSMIMFMMTE-UHFFFAOYSA-N
MW421.02 g/mol
LogP7.18
Rot. Bonds14

About 2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane

2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane (PubChem CID 67907912) has the molecular formula C25H37ClO3 and a molecular weight of 421.02 g/mol. Its IUPAC name is 2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane.

Molecular Properties

Compound Name2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane
PubChem CID67907912
Molecular FormulaC25H37ClO3
Molecular Weight421.02 g/mol
Exact Mass420.24
IUPAC Name2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane
SMILESC=C1C(CCCCCCCCOc2ccc(Cl)cc2)C1CCOC1CCCCO1
InChIInChI=1S/C25H37ClO3/c1-20-23(24(20)16-19-29-25-11-7-9-18-28-25)10-6-4-2-3-5-8-17-27-22-14-12-21(26)13-15-22/h12-15,23-25H,1-11,16-19H2
InChIKeyRDMULSMIMFMMTE-UHFFFAOYSA-N
XLogP7.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.02
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
CID 67908197
2-[6-(4-ethynylphenoxy)hexoxy]oxane
CID 22709077
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
2-(2-phenoxyethoxy)oxane
CID 11736193
6-[4-(oxan-2-yloxy)phenoxy]hexan-1-ol
CID 70836225
4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butan-1-amine
CID 67378314
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
2-(12-chlorododecoxy)oxane
CID 14014573
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
2-(14-cyclobutyltetradecoxy)oxane
CID 151611436
3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal
CID 137354800
(2S)-2-(3-chloropropoxy)oxane
CID 36690971

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane?
The IUPAC name of 2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane (CID 67907912) is 2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane.
What is the SMILES notation for 2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane?
The canonical SMILES for 2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane is C=C1C(CCCCCCCCOc2ccc(Cl)cc2)C1CCOC1CCCCO1.
What is the InChIKey of 2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane?
The InChIKey is RDMULSMIMFMMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClO3/c1-20-23(24(20)16-19-29-25-11-7-9-18-28-25)10-6-4-2-3-5-8-17-27-22-14-12-21(26)13-15-22/h12-15,23-25H,1-11,16-19H2.
What are the key properties of 2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane?
2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane has a molecular weight of 421.02 g/mol, XLogP of 7.18, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane is sourced from PubChem (CID 67907912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).