3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione

C19H24O4 — CID 137478369

IUPAC3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(C=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2)c(=O)c1=O
InChIInChI=1S/C19H24O4/c1-18(2,3)13-9-11(10-14(23-13)19(4,5)6)8-12-15(20)16(21)17(12)22-7/h8-10H,1-7H3
InChIKeyCVJNHAFFMCHFTO-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.56
Rot. Bonds2

About 3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione

3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 137478369) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID137478369
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(C=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2)c(=O)c1=O
InChIInChI=1S/C19H24O4/c1-18(2,3)13-9-11(10-14(23-13)19(4,5)6)8-12-15(20)16(21)17(12)22-7/h8-10H,1-7H3
InChIKeyCVJNHAFFMCHFTO-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione (CID 137478369) is 3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(C=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2)c(=O)c1=O.
What is the InChIKey of 3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is CVJNHAFFMCHFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-18(2,3)13-9-11(10-14(23-13)19(4,5)6)8-12-15(20)16(21)17(12)22-7/h8-10H,1-7H3.
What are the key properties of 3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione?
3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 316.40 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 137478369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).