7-methyloctyl 2-ethoxyacetate

C13H26O3 — CID 175943194

IUPAC7-methyloctyl 2-ethoxyacetate
SMILESCCOCC(=O)OCCCCCCC(C)C
InChIInChI=1S/C13H26O3/c1-4-15-11-13(14)16-10-8-6-5-7-9-12(2)3/h12H,4-11H2,1-3H3
InChIKeyPSRNPCJWHZKXCV-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.17
Rot. Bonds10

About 7-methyloctyl 2-ethoxyacetate

7-methyloctyl 2-ethoxyacetate (PubChem CID 175943194) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 7-methyloctyl 2-ethoxyacetate.

Molecular Properties

Compound Name7-methyloctyl 2-ethoxyacetate
PubChem CID175943194
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name7-methyloctyl 2-ethoxyacetate
SMILESCCOCC(=O)OCCCCCCC(C)C
InChIInChI=1S/C13H26O3/c1-4-15-11-13(14)16-10-8-6-5-7-9-12(2)3/h12H,4-11H2,1-3H3
InChIKeyPSRNPCJWHZKXCV-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.17
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

bis(6-methylheptyl) propanedioate
CID 141192474
decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate
CID 91714977
6-methylheptyl 2-hydroxyacetate
CID 139509874
14-methylpentadecyl 9-methyldecanoate
CID 139914480
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
10-methylundecyl 9-methyldecanoate
CID 139914472
3-[2-(3-methylbutoxy)acetyl]oxypropyl 2-(3-methylbutoxy)acetate
CID 174375629

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl 2-ethoxyacetate?
The IUPAC name of 7-methyloctyl 2-ethoxyacetate (CID 175943194) is 7-methyloctyl 2-ethoxyacetate.
What is the SMILES notation for 7-methyloctyl 2-ethoxyacetate?
The canonical SMILES for 7-methyloctyl 2-ethoxyacetate is CCOCC(=O)OCCCCCCC(C)C.
What is the InChIKey of 7-methyloctyl 2-ethoxyacetate?
The InChIKey is PSRNPCJWHZKXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-4-15-11-13(14)16-10-8-6-5-7-9-12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of 7-methyloctyl 2-ethoxyacetate?
7-methyloctyl 2-ethoxyacetate has a molecular weight of 230.35 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 2-ethoxyacetate is sourced from PubChem (CID 175943194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).