(6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one

C16H28O3 — CID 146682847

IUPAC(6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one
SMILESC[C@H](O)C(C)(C)/C=C/C=C/CCC(=O)C(C)(C)CO
InChIInChI=1S/C16H28O3/c1-13(18)15(2,3)11-9-7-6-8-10-14(19)16(4,5)12-17/h6-7,9,11,13,17-18H,8,10,12H2,1-5H3/b7-6+,11-9+/t13-/m0/s1
InChIKeyTWZVGLYLTHNTQX-PCJSDPOXSA-N
MW268.40 g/mol
LogP2.87
Rot. Bonds8

About (6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one

(6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one (PubChem CID 146682847) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one.

Molecular Properties

Compound Name(6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one
PubChem CID146682847
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one
SMILESC[C@H](O)C(C)(C)/C=C/C=C/CCC(=O)C(C)(C)CO
InChIInChI=1S/C16H28O3/c1-13(18)15(2,3)11-9-7-6-8-10-14(19)16(4,5)12-17/h6-7,9,11,13,17-18H,8,10,12H2,1-5H3/b7-6+,11-9+/t13-/m0/s1
InChIKeyTWZVGLYLTHNTQX-PCJSDPOXSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one?
The IUPAC name of (6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one (CID 146682847) is (6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one.
What is the SMILES notation for (6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one?
The canonical SMILES for (6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one is C[C@H](O)C(C)(C)/C=C/C=C/CCC(=O)C(C)(C)CO.
What is the InChIKey of (6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one?
The InChIKey is TWZVGLYLTHNTQX-PCJSDPOXSA-N. The full InChI is InChI=1S/C16H28O3/c1-13(18)15(2,3)11-9-7-6-8-10-14(19)16(4,5)12-17/h6-7,9,11,13,17-18H,8,10,12H2,1-5H3/b7-6+,11-9+/t13-/m0/s1.
What are the key properties of (6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one?
(6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one has a molecular weight of 268.40 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E,11S)-1,11-dihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one is sourced from PubChem (CID 146682847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).