ethyl 3-(diethoxymethyl)heptanoate

C14H28O4 — CID 12859643

IUPACethyl 3-(diethoxymethyl)heptanoate
SMILESCCCCC(CC(=O)OCC)C(OCC)OCC
InChIInChI=1S/C14H28O4/c1-5-9-10-12(11-13(15)16-6-2)14(17-7-3)18-8-4/h12,14H,5-11H2,1-4H3
InChIKeyVDPFDIILHYSQBS-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.15
Rot. Bonds11

About ethyl 3-(diethoxymethyl)heptanoate

ethyl 3-(diethoxymethyl)heptanoate (PubChem CID 12859643) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is ethyl 3-(diethoxymethyl)heptanoate.

Molecular Properties

Compound Nameethyl 3-(diethoxymethyl)heptanoate
PubChem CID12859643
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Nameethyl 3-(diethoxymethyl)heptanoate
SMILESCCCCC(CC(=O)OCC)C(OCC)OCC
InChIInChI=1S/C14H28O4/c1-5-9-10-12(11-13(15)16-6-2)14(17-7-3)18-8-4/h12,14H,5-11H2,1-4H3
InChIKeyVDPFDIILHYSQBS-UHFFFAOYSA-N
XLogP3.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Acetyloxy)ethyl heptanoate
CID 53422207
Valdice
CID 185249
Ethyl 3-carbethoxy-4-n-propylheptanoate
CID 85605751
Methyl 6,6-dimethoxy-4-methylhexanoate
CID 134870779
Ethyl 5-(diethoxymethyl)-4-oxoheptanoate
CID 134938029
Ethyl 2-(1,3-dioxolan-2-yl)cyclopentane-1-carboxylate
CID 135037698
methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate
CID 11075224
Diethyl 4-methylheptanedioate
CID 121010786
1-acetyloxyethyl (2R)-2-propyloctanoate
CID 11514593
Ethoxycarbonyl cyclohexanecarboxylate
CID 12545769
Ethyl 2-(2,2-diethoxycyclohexyl)acetate
CID 12803276
Diethyl 2-butylsuccinate
CID 13363182

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(diethoxymethyl)heptanoate?
The IUPAC name of ethyl 3-(diethoxymethyl)heptanoate (CID 12859643) is ethyl 3-(diethoxymethyl)heptanoate.
What is the SMILES notation for ethyl 3-(diethoxymethyl)heptanoate?
The canonical SMILES for ethyl 3-(diethoxymethyl)heptanoate is CCCCC(CC(=O)OCC)C(OCC)OCC.
What is the InChIKey of ethyl 3-(diethoxymethyl)heptanoate?
The InChIKey is VDPFDIILHYSQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-5-9-10-12(11-13(15)16-6-2)14(17-7-3)18-8-4/h12,14H,5-11H2,1-4H3.
What are the key properties of ethyl 3-(diethoxymethyl)heptanoate?
ethyl 3-(diethoxymethyl)heptanoate has a molecular weight of 260.37 g/mol, XLogP of 3.15, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(diethoxymethyl)heptanoate is sourced from PubChem (CID 12859643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).