(4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one

C12H22O4 — CID 143841960

IUPAC(4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one
SMILESCC1CCOC1=O.CC[C@H]1COC(C)(C)O1
InChIInChI=1S/C7H14O2.C5H8O2/c1-4-6-5-8-7(2,3)9-6;1-4-2-3-7-5(4)6/h6H,4-5H2,1-3H3;4H,2-3H2,1H3/t6-;/m0./s1
InChIKeyPEGPURVPXVLNSL-RGMNGODLSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds1

About (4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one

(4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one (PubChem CID 143841960) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one.

Molecular Properties

Compound Name(4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one
PubChem CID143841960
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one
SMILESCC1CCOC1=O.CC[C@H]1COC(C)(C)O1
InChIInChI=1S/C7H14O2.C5H8O2/c1-4-6-5-8-7(2,3)9-6;1-4-2-3-7-5(4)6/h6H,4-5H2,1-3H3;4H,2-3H2,1H3/t6-;/m0./s1
InChIKeyPEGPURVPXVLNSL-RGMNGODLSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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

(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
3-hydroxyoxolan-2-one;3-methyloxolan-2-one
CID 160588436
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 45101837
3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]oxolan-2-one
CID 10398391
(3R)-3-methyloxan-2-one
CID 11804714
(4R)-4-(cyclopropylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 123766397
7,11,11-trimethyl-1,5-dioxacycloundecan-6-one
CID 118518681
4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane
CID 71331594
2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane
CID 13425316
CID 59269279
CID 59269279
(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine;hydrochloride
CID 21466688

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one?
The IUPAC name of (4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one (CID 143841960) is (4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one.
What is the SMILES notation for (4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one?
The canonical SMILES for (4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one is CC1CCOC1=O.CC[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one?
The InChIKey is PEGPURVPXVLNSL-RGMNGODLSA-N. The full InChI is InChI=1S/C7H14O2.C5H8O2/c1-4-6-5-8-7(2,3)9-6;1-4-2-3-7-5(4)6/h6H,4-5H2,1-3H3;4H,2-3H2,1H3/t6-;/m0./s1.
What are the key properties of (4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one?
(4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one has a molecular weight of 230.30 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one is sourced from PubChem (CID 143841960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).