ethyl 9-(3-bromo-2-methylphenoxy)nonanoate

C18H27BrO3 — CID 170321461

IUPACethyl 9-(3-bromo-2-methylphenoxy)nonanoate
SMILESCCOC(=O)CCCCCCCCOc1cccc(Br)c1C
InChIInChI=1S/C18H27BrO3/c1-3-21-18(20)13-8-6-4-5-7-9-14-22-17-12-10-11-16(19)15(17)2/h10-12H,3-9,13-14H2,1-2H3
InChIKeyZNVYJTLXCSYNCU-UHFFFAOYSA-N
MW371.32 g/mol
LogP5.43
Rot. Bonds11

About ethyl 9-(3-bromo-2-methylphenoxy)nonanoate

ethyl 9-(3-bromo-2-methylphenoxy)nonanoate (PubChem CID 170321461) has the molecular formula C18H27BrO3 and a molecular weight of 371.32 g/mol. Its IUPAC name is ethyl 9-(3-bromo-2-methylphenoxy)nonanoate.

Molecular Properties

Compound Nameethyl 9-(3-bromo-2-methylphenoxy)nonanoate
PubChem CID170321461
Molecular FormulaC18H27BrO3
Molecular Weight371.32 g/mol
Exact Mass370.11
IUPAC Nameethyl 9-(3-bromo-2-methylphenoxy)nonanoate
SMILESCCOC(=O)CCCCCCCCOc1cccc(Br)c1C
InChIInChI=1S/C18H27BrO3/c1-3-21-18(20)13-8-6-4-5-7-9-14-22-17-12-10-11-16(19)15(17)2/h10-12H,3-9,13-14H2,1-2H3
InChIKeyZNVYJTLXCSYNCU-UHFFFAOYSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.32
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
1-bromo-3-butoxy-2-methylbenzene
CID 148580780
2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 114320250
ethyl 19-anthracen-1-yloxynonadecanoate
CID 175607147
ethyl 15-anthracen-1-yloxypentadecanoate
CID 175607190
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450
ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate
CID 170312873
ethyl 2-[(1R,5S)-3-[2-(3-bromo-2-methylphenoxy)ethoxy]-8-azabicyclo[3.2.1]octan-8-yl]acetate
CID 170320773
ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
CID 83136096
ethyl 2-[6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptan-2-yl]acetate
CID 170321866
ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
CID 170529754

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(3-bromo-2-methylphenoxy)nonanoate?
The IUPAC name of ethyl 9-(3-bromo-2-methylphenoxy)nonanoate (CID 170321461) is ethyl 9-(3-bromo-2-methylphenoxy)nonanoate.
What is the SMILES notation for ethyl 9-(3-bromo-2-methylphenoxy)nonanoate?
The canonical SMILES for ethyl 9-(3-bromo-2-methylphenoxy)nonanoate is CCOC(=O)CCCCCCCCOc1cccc(Br)c1C.
What is the InChIKey of ethyl 9-(3-bromo-2-methylphenoxy)nonanoate?
The InChIKey is ZNVYJTLXCSYNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO3/c1-3-21-18(20)13-8-6-4-5-7-9-14-22-17-12-10-11-16(19)15(17)2/h10-12H,3-9,13-14H2,1-2H3.
What are the key properties of ethyl 9-(3-bromo-2-methylphenoxy)nonanoate?
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate has a molecular weight of 371.32 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(3-bromo-2-methylphenoxy)nonanoate is sourced from PubChem (CID 170321461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).