2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate

C12H21O3- — CID 7093191

IUPAC2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate
SMILESCC(C)[C@@]1(CC(=O)[O-])CCOC(C)(C)C1
InChIInChI=1S/C12H22O3/c1-9(2)12(7-10(13)14)5-6-15-11(3,4)8-12/h9H,5-8H2,1-4H3,(H,13,14)/p-1/t12-/m1/s1
InChIKeyHHXDMHKUPHNFMF-GFCCVEGCSA-M
MW213.30 g/mol
LogP1.36
Rot. Bonds3

About 2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate

2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate (PubChem CID 7093191) has the molecular formula C12H21O3- and a molecular weight of 213.30 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate
PubChem CID7093191
Molecular FormulaC12H21O3-
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate
SMILESCC(C)[C@@]1(CC(=O)[O-])CCOC(C)(C)C1
InChIInChI=1S/C12H22O3/c1-9(2)12(7-10(13)14)5-6-15-11(3,4)8-12/h9H,5-8H2,1-4H3,(H,13,14)/p-1/t12-/m1/s1
InChIKeyHHXDMHKUPHNFMF-GFCCVEGCSA-M
XLogP1.36
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]propanamide
CID 3471275
N-[2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7714420
N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 170327266
(1S)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine
CID 7707544
2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid
CID 64526617
ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate
CID 793360
(4S)-2,2-dimethyl-4-propan-2-yloxane-4-carbonitrile
CID 7560630
(4R)-2,2-dimethyl-4-propan-2-yloxane-4-carbonitrile
CID 7560631
2-[(4R)-4-butyl-2,2-dimethyloxan-4-yl]acetic acid
CID 97424908
(E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine
CID 7095027
2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid
CID 64526749
2-[(1S)-2,2-dibromo-1-methylcyclopropyl]acetate
CID 6984505

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate?
The IUPAC name of 2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate (CID 7093191) is 2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate is CC(C)[C@@]1(CC(=O)[O-])CCOC(C)(C)C1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate?
The InChIKey is HHXDMHKUPHNFMF-GFCCVEGCSA-M. The full InChI is InChI=1S/C12H22O3/c1-9(2)12(7-10(13)14)5-6-15-11(3,4)8-12/h9H,5-8H2,1-4H3,(H,13,14)/p-1/t12-/m1/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate?
2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate has a molecular weight of 213.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]acetate is sourced from PubChem (CID 7093191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).