4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid

C10H18O4 — CID 14588439

IUPAC4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid
SMILESCC1(C)COC(CCCC(=O)O)OC1
InChIInChI=1S/C10H18O4/c1-10(2)6-13-9(14-7-10)5-3-4-8(11)12/h9H,3-7H2,1-2H3,(H,11,12)
InChIKeyMZSBLWGXXRVZHY-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.64
Rot. Bonds4

About 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid

4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid (PubChem CID 14588439) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid
PubChem CID14588439
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid
SMILESCC1(C)COC(CCCC(=O)O)OC1
InChIInChI=1S/C10H18O4/c1-10(2)6-13-9(14-7-10)5-3-4-8(11)12/h9H,3-7H2,1-2H3,(H,11,12)
InChIKeyMZSBLWGXXRVZHY-UHFFFAOYSA-N
XLogP1.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)butanamide
CID 91798406
3-amino-6-(5,5-dimethyl-1,3-dioxan-2-yl)hexanoic acid
CID 170872491
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid
CID 24795716
5-[(2S)-oxiran-2-yl]pentanoic acid
CID 124512995
1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one
CID 24727954
5-amino-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-5-oxopentanoic acid
CID 74317300
5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid
CID 101114950
5-(1,3-dioxan-2-yl)pentan-2-one
CID 174893387
sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate
CID 102005938
4-(4-ethyl-2,2-dimethyloxetan-3-yl)butanoic acid
CID 140923204
N-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]propan-1-amine
CID 141342670
3-(4,4-dimethylcyclohexyl)propanoic acid
CID 161463484

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid?
The IUPAC name of 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid (CID 14588439) is 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid.
What is the SMILES notation for 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid?
The canonical SMILES for 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid is CC1(C)COC(CCCC(=O)O)OC1.
What is the InChIKey of 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid?
The InChIKey is MZSBLWGXXRVZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2)6-13-9(14-7-10)5-3-4-8(11)12/h9H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid?
4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid is sourced from PubChem (CID 14588439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).