(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate

C13H18O3 — CID 141487824

IUPAC(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOC1(C)C=CC=CC1C
InChIInChI=1S/C13H18O3/c1-10(2)12(14)15-9-16-13(4)8-6-5-7-11(13)3/h5-8,11H,1,9H2,2-4H3
InChIKeyIQRGRPHLJZDTLY-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.60
Rot. Bonds4

About (1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate

(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate (PubChem CID 141487824) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate
PubChem CID141487824
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOC1(C)C=CC=CC1C
InChIInChI=1S/C13H18O3/c1-10(2)12(14)15-9-16-13(4)8-6-5-7-11(13)3/h5-8,11H,1,9H2,2-4H3
InChIKeyIQRGRPHLJZDTLY-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1,6-dimethylcyclohexa-2,4-dien-1-yl) carbamate
CID 141274704
2-(6,6-difluorocyclohexa-2,4-dien-1-yl)oxyethyl 2-methylprop-2-enoate
CID 158199846
1-fluoroethoxymethyl 2-methylprop-2-enoate
CID 59816439
ethyl 2-methylprop-2-enoate
CID 130475774
1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-2-one
CID 141440234
4-methylpentan-2-yloxymethyl 2-methylprop-2-enoate
CID 59189148
12-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)dodecyl 2-methylprop-2-enoate
CID 151912614
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 141068386

Frequently Asked Questions

What is the IUPAC name of (1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate?
The IUPAC name of (1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate (CID 141487824) is (1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate.
What is the SMILES notation for (1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate?
The canonical SMILES for (1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOC1(C)C=CC=CC1C.
What is the InChIKey of (1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate?
The InChIKey is IQRGRPHLJZDTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(2)12(14)15-9-16-13(4)8-6-5-7-11(13)3/h5-8,11H,1,9H2,2-4H3.
What are the key properties of (1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate?
(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dimethylcyclohexa-2,4-dien-1-yl)oxymethyl 2-methylprop-2-enoate is sourced from PubChem (CID 141487824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).