4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid

C10H16O4 — CID 67696240

IUPAC4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)(C)CC1COCO1
InChIInChI=1S/C10H16O4/c1-7(9(11)12)10(2,3)4-8-5-13-6-14-8/h8H,1,4-6H2,2-3H3,(H,11,12)
InChIKeyUSCIMUKTEVOPDD-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.42
Rot. Bonds4

About 4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid

4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid (PubChem CID 67696240) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid
PubChem CID67696240
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)(C)CC1COCO1
InChIInChI=1S/C10H16O4/c1-7(9(11)12)10(2,3)4-8-5-13-6-14-8/h8H,1,4-6H2,2-3H3,(H,11,12)
InChIKeyUSCIMUKTEVOPDD-UHFFFAOYSA-N
XLogP1.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxolan-4-ylmethyl)prop-2-enoic acid
CID 146306901
4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid
CID 150682357
CID 59677627
CID 59677627
4-ethyl-1,3-dioxolane;methane
CID 158064342
4-(1,3-dioxolan-4-yl)butan-1-ol;prop-2-enoic acid
CID 70376584
4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1,3-dioxolane
CID 138682995
6-ethyl-1,3,5-trioxepane
CID 139790395
tert-butyl-(1,3-dioxolan-4-ylmethoxy)-dimethylsilane
CID 152706381
(2R)-2-(2,2-dimethylpropyl)oxirane
CID 15053925
3,3-dichloro-2-methylidenebutanoic acid
CID 19901725
1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide
CID 23273521
2-(1,3-dioxolan-4-yl)-2-methylpropan-1-ol
CID 56996768

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid?
The IUPAC name of 4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid (CID 67696240) is 4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid?
The canonical SMILES for 4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid is C=C(C(=O)O)C(C)(C)CC1COCO1.
What is the InChIKey of 4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid?
The InChIKey is USCIMUKTEVOPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(9(11)12)10(2,3)4-8-5-13-6-14-8/h8H,1,4-6H2,2-3H3,(H,11,12).
What are the key properties of 4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid?
4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid is sourced from PubChem (CID 67696240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).