ethyl 7-(1,3-dioxolan-2-yl)heptanoate

C12H22O4 — CID 12956805

IUPACethyl 7-(1,3-dioxolan-2-yl)heptanoate
SMILESCCOC(=O)CCCCCCC1OCCO1
InChIInChI=1S/C12H22O4/c1-2-14-11(13)7-5-3-4-6-8-12-15-9-10-16-12/h12H,2-10H2,1H3
InChIKeyOOYQEHKGBCMTST-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.26
Rot. Bonds8

About ethyl 7-(1,3-dioxolan-2-yl)heptanoate

ethyl 7-(1,3-dioxolan-2-yl)heptanoate (PubChem CID 12956805) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 7-(1,3-dioxolan-2-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(1,3-dioxolan-2-yl)heptanoate
PubChem CID12956805
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 7-(1,3-dioxolan-2-yl)heptanoate
SMILESCCOC(=O)CCCCCCC1OCCO1
InChIInChI=1S/C12H22O4/c1-2-14-11(13)7-5-3-4-6-8-12-15-9-10-16-12/h12H,2-10H2,1H3
InChIKeyOOYQEHKGBCMTST-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-(1,3-dioxolan-2-yl)heptanoate 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

6-(1,3-Dioxolan-2-yl)hexanoic acid
CID 70069321
Methyl 9,9-dimethoxynonanoate
CID 95957
Methyl oleate ozonide
CID 171442
Hexadecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 541241
1,2-Isopropylidene-3-decanoylglycerol
CID 171586
Methyl 12,12-dimethoxydodecanoate
CID 554421
Methyl 8,8-dimethoxyoctanoate
CID 554817
Ethyl 9,9-diethoxynonanoate
CID 568557
Methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate
CID 53317999
Ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
CID 53321944
Ethyl 9,9-dimethoxynonanoate
CID 129727304
2-(2-Ethoxyethoxy)ethyl nonanoate
CID 91696211

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1,3-dioxolan-2-yl)heptanoate?
The IUPAC name of ethyl 7-(1,3-dioxolan-2-yl)heptanoate (CID 12956805) is ethyl 7-(1,3-dioxolan-2-yl)heptanoate.
What is the SMILES notation for ethyl 7-(1,3-dioxolan-2-yl)heptanoate?
The canonical SMILES for ethyl 7-(1,3-dioxolan-2-yl)heptanoate is CCOC(=O)CCCCCCC1OCCO1.
What is the InChIKey of ethyl 7-(1,3-dioxolan-2-yl)heptanoate?
The InChIKey is OOYQEHKGBCMTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-2-14-11(13)7-5-3-4-6-8-12-15-9-10-16-12/h12H,2-10H2,1H3.
What are the key properties of ethyl 7-(1,3-dioxolan-2-yl)heptanoate?
ethyl 7-(1,3-dioxolan-2-yl)heptanoate has a molecular weight of 230.30 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1,3-dioxolan-2-yl)heptanoate is sourced from PubChem (CID 12956805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).