3,3-di(propan-2-yloxy)prop-2-enoic acid

C9H16O4 — CID 151257258

IUPAC3,3-di(propan-2-yloxy)prop-2-enoic acid
SMILESCC(C)OC(=CC(=O)O)OC(C)C
InChIInChI=1S/C9H16O4/c1-6(2)12-9(5-8(10)11)13-7(3)4/h5-7H,1-4H3,(H,10,11)
InChIKeyNTPAQERBUXZLAX-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.76
Rot. Bonds5

About 3,3-di(propan-2-yloxy)prop-2-enoic acid

3,3-di(propan-2-yloxy)prop-2-enoic acid (PubChem CID 151257258) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3,3-di(propan-2-yloxy)prop-2-enoic acid.

Molecular Properties

Compound Name3,3-di(propan-2-yloxy)prop-2-enoic acid
PubChem CID151257258
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3,3-di(propan-2-yloxy)prop-2-enoic acid
SMILESCC(C)OC(=CC(=O)O)OC(C)C
InChIInChI=1S/C9H16O4/c1-6(2)12-9(5-8(10)11)13-7(3)4/h5-7H,1-4H3,(H,10,11)
InChIKeyNTPAQERBUXZLAX-UHFFFAOYSA-N
XLogP1.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
(E)-4-oxo-2-propan-2-yloxypent-2-enoic acid
CID 118491354
(E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid
CID 141375851
(E)-3-methoxy-4-methylpent-2-enoic acid
CID 84762834
propan-2-yl 3,3-difluoroprop-2-enoate
CID 14616838
carbonic acid;ethene;propan-2-yl hydrogen carbonate
CID 175300658
propan-2-amine;propan-2-yl hydrogen carbonate
CID 173023636
propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
CID 101400932
(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
CID 175001165
(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid
CID 139892068
(Z)-but-2-enedioic acid;(Z)-2-propan-2-yloxybut-2-enamide
CID 155368207
(Z)-3-methyl-4-oxo-4-(1-oxo-1-trimethylsilyloxypropan-2-yl)oxybut-2-enoic acid
CID 174480763

Frequently Asked Questions

What is the IUPAC name of 3,3-di(propan-2-yloxy)prop-2-enoic acid?
The IUPAC name of 3,3-di(propan-2-yloxy)prop-2-enoic acid (CID 151257258) is 3,3-di(propan-2-yloxy)prop-2-enoic acid.
What is the SMILES notation for 3,3-di(propan-2-yloxy)prop-2-enoic acid?
The canonical SMILES for 3,3-di(propan-2-yloxy)prop-2-enoic acid is CC(C)OC(=CC(=O)O)OC(C)C.
What is the InChIKey of 3,3-di(propan-2-yloxy)prop-2-enoic acid?
The InChIKey is NTPAQERBUXZLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(2)12-9(5-8(10)11)13-7(3)4/h5-7H,1-4H3,(H,10,11).
What are the key properties of 3,3-di(propan-2-yloxy)prop-2-enoic acid?
3,3-di(propan-2-yloxy)prop-2-enoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yloxy)prop-2-enoic acid is sourced from PubChem (CID 151257258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).