4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione

C16H22O6 — CID 57162924

IUPAC4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione
SMILESC=CC(=O)C(C)C(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO
InChIInChI=1S/C16H22O6/c1-5-12(20)11(4)16(13(21)6-2,14(22)7-3)15(8-17,9-18)10-19/h5-7,11,17-19H,1-3,8-10H2,4H3
InChIKeyCPIOLJHQACESAA-UHFFFAOYSA-N
MW310.35 g/mol
LogP-0.16
Rot. Bonds11

About 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione

4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione (PubChem CID 57162924) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione.

Molecular Properties

Compound Name4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione
PubChem CID57162924
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione
SMILESC=CC(=O)C(C)C(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO
InChIInChI=1S/C16H22O6/c1-5-12(20)11(4)16(13(21)6-2,14(22)7-3)15(8-17,9-18)10-19/h5-7,11,17-19H,1-3,8-10H2,4H3
InChIKeyCPIOLJHQACESAA-UHFFFAOYSA-N
XLogP-0.16
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione?
The IUPAC name of 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione (CID 57162924) is 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione.
What is the SMILES notation for 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione?
The canonical SMILES for 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione is C=CC(=O)C(C)C(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO.
What is the InChIKey of 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione?
The InChIKey is CPIOLJHQACESAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-12(20)11(4)16(13(21)6-2,14(22)7-3)15(8-17,9-18)10-19/h5-7,11,17-19H,1-3,8-10H2,4H3.
What are the key properties of 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione?
4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione has a molecular weight of 310.35 g/mol, XLogP of -0.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione is sourced from PubChem (CID 57162924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).