1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene

C18H30O2 — CID 170133616

IUPAC1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene
SMILESCCOc1cc(COCCC(C)C)cc(CC(C)C)c1
InChIInChI=1S/C18H30O2/c1-6-20-18-11-16(9-15(4)5)10-17(12-18)13-19-8-7-14(2)3/h10-12,14-15H,6-9,13H2,1-5H3
InChIKeyXKTASDABKWFKRN-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.85
Rot. Bonds9

About 1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene

1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene (PubChem CID 170133616) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene
PubChem CID170133616
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene
SMILESCCOc1cc(COCCC(C)C)cc(CC(C)C)c1
InChIInChI=1S/C18H30O2/c1-6-20-18-11-16(9-15(4)5)10-17(12-18)13-19-8-7-14(2)3/h10-12,14-15H,6-9,13H2,1-5H3
InChIKeyXKTASDABKWFKRN-UHFFFAOYSA-N
XLogP4.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylbutoxymethyl)-4-(propoxymethyl)benzene
CID 118041316
(2R)-1-(3,5-diethoxyphenyl)propan-2-amine
CID 139743645
1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene
CID 59422757
1,3-bis(2-methoxyethoxy)-5-[[3-[[3-(2-methoxyethoxy)-5-(methoxymethoxy)phenyl]methoxy]-5-(2-methylpropyl)phenoxy]methyl]benzene
CID 134166680
N-[[3-(3-methylbutoxymethyl)phenyl]methyl]ethanamine
CID 62445525
1-ethyl-3-methoxy-5-(2-methylpropyl)benzene
CID 155459307
1,3-bis[[3,5-bis(2-methoxyethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene;1-(2,2-dimethylpropyl)-3,5-bis(2-methoxyethoxy)benzene;1-(2-methoxyethoxy)-4-methylpentane
CID 159523850
1-ethyl-3-(2-methylpropyl)-5-propan-2-yloxybenzene
CID 70932281
2-[(3,5-diethoxyphenyl)methyl]propanedinitrile
CID 87087174
1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene
CID 169289853
trimethyl-[4-(3-methylbutoxymethyl)phenyl]silane
CID 103438618
1,3-diethoxy-5-(2-methylpropyl)-2-propan-2-yloxybenzene
CID 135280827

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene?
The IUPAC name of 1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene (CID 170133616) is 1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene.
What is the SMILES notation for 1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene?
The canonical SMILES for 1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene is CCOc1cc(COCCC(C)C)cc(CC(C)C)c1.
What is the InChIKey of 1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene?
The InChIKey is XKTASDABKWFKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-20-18-11-16(9-15(4)5)10-17(12-18)13-19-8-7-14(2)3/h10-12,14-15H,6-9,13H2,1-5H3.
What are the key properties of 1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene?
1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene has a molecular weight of 278.44 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene is sourced from PubChem (CID 170133616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).