16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one

C21H34O3 — CID 163040386

IUPAC16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one
SMILESCC(=CCO)CCC=C(CO)CCC=C(C)C(=O)C=C(C)C(C)C
InChIInChI=1S/C21H34O3/c1-16(2)19(5)14-21(24)18(4)9-7-11-20(15-23)10-6-8-17(3)12-13-22/h9-10,12,14,16,22-23H,6-8,11,13,15H2,1-5H3
InChIKeyTXHUPZWOUSBILR-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.52
Rot. Bonds11

About 16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one

16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one (PubChem CID 163040386) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one.

Molecular Properties

Compound Name16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one
PubChem CID163040386
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one
SMILESCC(=CCO)CCC=C(CO)CCC=C(C)C(=O)C=C(C)C(C)C
InChIInChI=1S/C21H34O3/c1-16(2)19(5)14-21(24)18(4)9-7-11-20(15-23)10-6-8-17(3)12-13-22/h9-10,12,14,16,22-23H,6-8,11,13,15H2,1-5H3
InChIKeyTXHUPZWOUSBILR-UHFFFAOYSA-N
XLogP4.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 10236560
(2Z,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 23466450
(3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one
CID 87428848
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol;methoxymethane
CID 23466441
10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid
CID 162907165
7-ethyl-3-methylnona-2,6-dien-1-ol
CID 54398542
(E)-2-[(3E,7E,10S)-4,8,10,12-tetramethyltrideca-3,7,11-trienyl]but-2-ene-1,4-diol
CID 162914252
(6Z,10Z,14Z,18Z)-2,23-bis(hydroxymethyl)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene-1,24-diol
CID 25112523
8-hydroxy-2,6-dimethyloct-6-en-3-one
CID 54166148
acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol
CID 71360649
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
9-hydroxy-3,7-dimethylnona-3,7-dienoic acid
CID 54505470

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one?
The IUPAC name of 16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one (CID 163040386) is 16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one.
What is the SMILES notation for 16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one?
The canonical SMILES for 16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one is CC(=CCO)CCC=C(CO)CCC=C(C)C(=O)C=C(C)C(C)C.
What is the InChIKey of 16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one?
The InChIKey is TXHUPZWOUSBILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-16(2)19(5)14-21(24)18(4)9-7-11-20(15-23)10-6-8-17(3)12-13-22/h9-10,12,14,16,22-23H,6-8,11,13,15H2,1-5H3.
What are the key properties of 16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one?
16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one has a molecular weight of 334.50 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one is sourced from PubChem (CID 163040386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).