(2-hydroxyoxan-2-yl) 3-methylbut-2-enoate

C10H16O4 — CID 150566359

IUPAC(2-hydroxyoxan-2-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1(O)CCCCO1
InChIInChI=1S/C10H16O4/c1-8(2)7-9(11)14-10(12)5-3-4-6-13-10/h7,12H,3-6H2,1-2H3
InChIKeyIKXJWQAWBKDLHQ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.34
Rot. Bonds2

About (2-hydroxyoxan-2-yl) 3-methylbut-2-enoate

(2-hydroxyoxan-2-yl) 3-methylbut-2-enoate (PubChem CID 150566359) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (2-hydroxyoxan-2-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(2-hydroxyoxan-2-yl) 3-methylbut-2-enoate
PubChem CID150566359
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(2-hydroxyoxan-2-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1(O)CCCCO1
InChIInChI=1S/C10H16O4/c1-8(2)7-9(11)14-10(12)5-3-4-6-13-10/h7,12H,3-6H2,1-2H3
InChIKeyIKXJWQAWBKDLHQ-UHFFFAOYSA-N
XLogP1.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-phosphanylcyclohexyl) (Z)-3-hydroxybut-2-enoate
CID 71028120
[2-(dihydroxymethyl)oxan-2-yl] prop-2-enoate
CID 141413960
(2-methylsilyloxan-2-yl) 2-methylbut-2-enoate
CID 173390482
(1-hydroxycyclooctyl) acetate
CID 91039609
1-(1-methoxycyclopentyl)-3-methylbut-2-en-1-one
CID 104610255
(2-silyloxan-2-yl) 4-amino-4-oxobut-2-enoate
CID 123835596
1-(2,5-dimethylhexa-2,4-dien-3-yloxy)-1-methylcyclohexane
CID 89451208
(2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate
CID 58183504
oxolane;propan-2-one
CID 22559816
methyl 3-methyl-2-(2-silyloxan-2-yl)but-2-enoate
CID 174530611
1-[methyl-(2-silyloxan-2-yl)silyl]prop-2-en-1-one
CID 175244889
2-formyloxane-2-carboxylic acid
CID 141434966

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyoxan-2-yl) 3-methylbut-2-enoate?
The IUPAC name of (2-hydroxyoxan-2-yl) 3-methylbut-2-enoate (CID 150566359) is (2-hydroxyoxan-2-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (2-hydroxyoxan-2-yl) 3-methylbut-2-enoate?
The canonical SMILES for (2-hydroxyoxan-2-yl) 3-methylbut-2-enoate is CC(C)=CC(=O)OC1(O)CCCCO1.
What is the InChIKey of (2-hydroxyoxan-2-yl) 3-methylbut-2-enoate?
The InChIKey is IKXJWQAWBKDLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-8(2)7-9(11)14-10(12)5-3-4-6-13-10/h7,12H,3-6H2,1-2H3.
What are the key properties of (2-hydroxyoxan-2-yl) 3-methylbut-2-enoate?
(2-hydroxyoxan-2-yl) 3-methylbut-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyoxan-2-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 150566359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).