methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate

C19H26O4 — CID 57467622

IUPACmethyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate
SMILESC=C(c1cc(C(=O)OC)ccc1OC1CCCCO1)C(C)(C)C
InChIInChI=1S/C19H26O4/c1-13(19(2,3)4)15-12-14(18(20)21-5)9-10-16(15)23-17-8-6-7-11-22-17/h9-10,12,17H,1,6-8,11H2,2-5H3
InChIKeySQZQAKLNMNGLIR-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.44
Rot. Bonds4

About methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate

methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate (PubChem CID 57467622) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate
PubChem CID57467622
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate
SMILESC=C(c1cc(C(=O)OC)ccc1OC1CCCCO1)C(C)(C)C
InChIInChI=1S/C19H26O4/c1-13(19(2,3)4)15-12-14(18(20)21-5)9-10-16(15)23-17-8-6-7-11-22-17/h9-10,12,17H,1,6-8,11H2,2-5H3
InChIKeySQZQAKLNMNGLIR-UHFFFAOYSA-N
XLogP4.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
CID 162250703
methyl 3,5-bis(oxan-2-yloxy)benzoate
CID 21305399
1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
CID 121005777
1-[3-methyl-4-(oxan-2-yloxy)phenyl]ethanone
CID 58975274
methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate
CID 101021627
methyl 2-fluoro-4-(oxan-2-yloxy)benzoate
CID 167443714
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde
CID 118480196
methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate
CID 58884248
methyl 3-hydroxy-4-(oxan-2-yl)benzoate
CID 14046868
2-methoxyimino-2-[2-(oxan-2-yloxy)phenyl]acetic acid
CID 140971142
methyl 7-[3-(oxan-2-yloxymethyl)phenyl]naphthalene-2-carboxylate
CID 10022408

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate?
The IUPAC name of methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate (CID 57467622) is methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate.
What is the SMILES notation for methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate?
The canonical SMILES for methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate is C=C(c1cc(C(=O)OC)ccc1OC1CCCCO1)C(C)(C)C.
What is the InChIKey of methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate?
The InChIKey is SQZQAKLNMNGLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-13(19(2,3)4)15-12-14(18(20)21-5)9-10-16(15)23-17-8-6-7-11-22-17/h9-10,12,17H,1,6-8,11H2,2-5H3.
What are the key properties of methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate?
methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate has a molecular weight of 318.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate is sourced from PubChem (CID 57467622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).