ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate

C29H55ClO4 — CID 175480744

IUPACethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate
SMILESCCCCCCCCC1OC(CCCCCl)OC1CCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C29H55ClO4/c1-3-5-6-7-13-16-21-26-27(34-29(33-26)24-19-20-25-30)22-17-14-11-9-8-10-12-15-18-23-28(31)32-4-2/h26-27,29H,3-25H2,1-2H3
InChIKeyUDHVNCOAIPYBJA-UHFFFAOYSA-N
MW503.21 g/mol
LogP9.11
Rot. Bonds24

About ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate

ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate (PubChem CID 175480744) has the molecular formula C29H55ClO4 and a molecular weight of 503.21 g/mol. Its IUPAC name is ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate.

Molecular Properties

Compound Nameethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate
PubChem CID175480744
Molecular FormulaC29H55ClO4
Molecular Weight503.21 g/mol
Exact Mass502.38
IUPAC Nameethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate
SMILESCCCCCCCCC1OC(CCCCCl)OC1CCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C29H55ClO4/c1-3-5-6-7-13-16-21-26-27(34-29(33-26)24-19-20-25-30)22-17-14-11-9-8-10-12-15-18-23-28(31)32-4-2/h26-27,29H,3-25H2,1-2H3
InChIKeyUDHVNCOAIPYBJA-UHFFFAOYSA-N
XLogP9.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.21
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 9-(3-propyloxiran-2-yl)nonanoate
CID 101288709
1-chloropentane;8-ethoxy-8-oxooctanoic acid
CID 175130522
1-chloropentane;7-ethoxy-7-oxoheptanoic acid
CID 175129053
(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
CID 14326609
ethyl 11-(3-methyloxiran-2-yl)undecanoate
CID 101288711
dichloromethane;ethyl nonanoate;methanol
CID 87514149
ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
CID 163075251
ethyl (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 163075252
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate?
The IUPAC name of ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate (CID 175480744) is ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate.
What is the SMILES notation for ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate?
The canonical SMILES for ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate is CCCCCCCCC1OC(CCCCCl)OC1CCCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate?
The InChIKey is UDHVNCOAIPYBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55ClO4/c1-3-5-6-7-13-16-21-26-27(34-29(33-26)24-19-20-25-30)22-17-14-11-9-8-10-12-15-18-23-28(31)32-4-2/h26-27,29H,3-25H2,1-2H3.
What are the key properties of ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate?
ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate has a molecular weight of 503.21 g/mol, XLogP of 9.11, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate is sourced from PubChem (CID 175480744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).