10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione

C21H34O5 — CID 91157319

IUPAC10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione
SMILESCC(C)=CCC(O)CC(=O)C(C(=O)C(C)C)C(=O)C(CO)CC=C(C)C
InChIInChI=1S/C21H34O5/c1-13(2)7-9-16(12-22)21(26)19(20(25)15(5)6)18(24)11-17(23)10-8-14(3)4/h7-8,15-17,19,22-23H,9-12H2,1-6H3
InChIKeyPBXDMNVBRHGFNS-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.04
Rot. Bonds12

About 10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione

10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione (PubChem CID 91157319) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione.

Molecular Properties

Compound Name10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione
PubChem CID91157319
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione
SMILESCC(C)=CCC(O)CC(=O)C(C(=O)C(C)C)C(=O)C(CO)CC=C(C)C
InChIInChI=1S/C21H34O5/c1-13(2)7-9-16(12-22)21(26)19(20(25)15(5)6)18(24)11-17(23)10-8-14(3)4/h7-8,15-17,19,22-23H,9-12H2,1-6H3
InChIKeyPBXDMNVBRHGFNS-UHFFFAOYSA-N
XLogP3.04
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione with MolForge

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Related Compounds

9-Undecen-2-one, 4-hydroxy-3,6,10-trimethyl-
CID 109182
5-Hydroxy-7,11-dimethyldodec-10-en-3-one
CID 111441
Sekothrixide
CID 6439419
(6R)-6-[(3aR,4R,5S)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one
CID 10614485
(6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one
CID 162910671
(4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione
CID 163185738
(1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid
CID 163188368
4-Hydroxy-6,10-dimethylundec-9-en-2-one
CID 24806326
CID 10065610
CID 10065610
Acetylricinolsaurebutylester
CID 20831735
Acetylricinolsauremethylester
CID 21158537
Acetylricinolsaure
CID 87573641

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione?
The IUPAC name of 10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione (CID 91157319) is 10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione.
What is the SMILES notation for 10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione?
The canonical SMILES for 10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione is CC(C)=CCC(O)CC(=O)C(C(=O)C(C)C)C(=O)C(CO)CC=C(C)C.
What is the InChIKey of 10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione?
The InChIKey is PBXDMNVBRHGFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-13(2)7-9-16(12-22)21(26)19(20(25)15(5)6)18(24)11-17(23)10-8-14(3)4/h7-8,15-17,19,22-23H,9-12H2,1-6H3.
What are the key properties of 10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione?
10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione has a molecular weight of 366.50 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-5-(hydroxymethyl)-2,13-dimethyl-7-(2-methylpropanoyl)tetradeca-2,12-diene-6,8-dione is sourced from PubChem (CID 91157319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).