ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate

C12H22O4 — CID 11673071

IUPACethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate
SMILESCCOC(=O)CC[C@H](C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H22O4/c1-5-14-11(13)7-6-9(2)10-8-15-12(3,4)16-10/h9-10H,5-8H2,1-4H3/t9-,10+/m0/s1
InChIKeyKHTPCRSISAOUPL-VHSXEESVSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds5

About ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate

ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate (PubChem CID 11673071) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate
PubChem CID11673071
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate
SMILESCCOC(=O)CC[C@H](C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H22O4/c1-5-14-11(13)7-6-9(2)10-8-15-12(3,4)16-10/h9-10H,5-8H2,1-4H3/t9-,10+/m0/s1
InChIKeyKHTPCRSISAOUPL-VHSXEESVSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1,4-dioxaspiro(4.5)decane-8-carboxylate
CID 10488810
Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 10845708
Methyl 3-(1,4-dioxaspiro[4.5]dec-6-yl)propanoate
CID 3791580
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
3-(1,4-Dioxaspiro[4.4]non-6-yl)propionic acid methyl ester
CID 10798675
[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-malonic Acid Diethyl Ester
CID 14272259
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
Triethoxypropylsuccinic anhydride
CID 87178326
Methyl 2-(2-(2-methyl-1,3-dioxolan-2-yl)ethyl)-3-oxobutanoate
CID 373313
Methyl 2-methyl-1,3-dioxolane-2-butanoate
CID 3310317
Methyl 1,4-dioxaspiro[4.4]nonane-7-carboxylate
CID 239217
5-Acetoxy-3-methyl-hexanoic acid, methyl ester
CID 560346

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate?
The IUPAC name of ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate (CID 11673071) is ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate.
What is the SMILES notation for ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate?
The canonical SMILES for ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate is CCOC(=O)CC[C@H](C)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate?
The InChIKey is KHTPCRSISAOUPL-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-14-11(13)7-6-9(2)10-8-15-12(3,4)16-10/h9-10H,5-8H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate?
ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate is sourced from PubChem (CID 11673071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).