4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate

C18H28O4 — CID 22895835

IUPAC4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate
SMILESCCOC(C)Oc1ccc(CC(=O)OCCCC(C)C)cc1
InChIInChI=1S/C18H28O4/c1-5-20-15(4)22-17-10-8-16(9-11-17)13-18(19)21-12-6-7-14(2)3/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKeyWFTMHMJTMANVEM-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.97
Rot. Bonds10

About 4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate

4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate (PubChem CID 22895835) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate
PubChem CID22895835
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate
SMILESCCOC(C)Oc1ccc(CC(=O)OCCCC(C)C)cc1
InChIInChI=1S/C18H28O4/c1-5-20-15(4)22-17-10-8-16(9-11-17)13-18(19)21-12-6-7-14(2)3/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKeyWFTMHMJTMANVEM-UHFFFAOYSA-N
XLogP3.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[4-(difluoromethoxy)phenyl]acetate
CID 113221190
cumene;ethane;1-ethoxy-1-methoxyethane;methane;bis(4-methylpentyl 2-(4-hydroxyphenyl)acetate)
CID 158013528
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
4-[[4-(1-ethoxyethoxy)phenyl]methyl]phenol
CID 23546598
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
ethoxybenzene;3-methylbutyl 2-phenylacetate
CID 174913465
3-methylbutyl 2-phenylacetate
CID 7600
3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate
CID 118099525
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
4-(1-ethoxyethoxy)aniline
CID 139920192

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate?
The IUPAC name of 4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate (CID 22895835) is 4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate.
What is the SMILES notation for 4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate?
The canonical SMILES for 4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate is CCOC(C)Oc1ccc(CC(=O)OCCCC(C)C)cc1.
What is the InChIKey of 4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate?
The InChIKey is WFTMHMJTMANVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-20-15(4)22-17-10-8-16(9-11-17)13-18(19)21-12-6-7-14(2)3/h8-11,14-15H,5-7,12-13H2,1-4H3.
What are the key properties of 4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate?
4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate has a molecular weight of 308.42 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate is sourced from PubChem (CID 22895835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).