heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate

C18H26O5 — CID 91704175

IUPACheptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate
SMILESCCCCCCCOC(=O)COCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C18H26O5/c1-3-4-5-6-7-11-22-17(19)13-21-14-18(20)23-16-10-8-9-15(2)12-16/h8-10,12H,3-7,11,13-14H2,1-2H3
InChIKeyQVLMALPSNNOYRN-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.43
Rot. Bonds11

About heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate

heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate (PubChem CID 91704175) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Nameheptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate
PubChem CID91704175
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameheptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate
SMILESCCCCCCCOC(=O)COCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C18H26O5/c1-3-4-5-6-7-11-22-17(19)13-21-14-18(20)23-16-10-8-9-15(2)12-16/h8-10,12H,3-7,11,13-14H2,1-2H3
InChIKeyQVLMALPSNNOYRN-UHFFFAOYSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
CID 91699267
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712216
octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712140
(3-methylphenyl) N-heptoxycarbonyliminocarbamate
CID 140646181
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate?
The IUPAC name of heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate (CID 91704175) is heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate is CCCCCCCOC(=O)COCC(=O)Oc1cccc(C)c1.
What is the InChIKey of heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate?
The InChIKey is QVLMALPSNNOYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-3-4-5-6-7-11-22-17(19)13-21-14-18(20)23-16-10-8-9-15(2)12-16/h8-10,12H,3-7,11,13-14H2,1-2H3.
What are the key properties of heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate?
heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate has a molecular weight of 322.40 g/mol, XLogP of 3.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91704175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).