(3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one

C20H34O3 — CID 162913521

IUPAC(3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one
SMILESC=C[C@@](C)(O)CC/C=C(\C)CCC[C@H](C)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C20H34O3/c1-7-20(6,23)14-9-11-16(2)10-8-12-17(3)18(21)13-15-19(4,5)22/h7,11,13,15,17,22-23H,1,8-10,12,14H2,2-6H3/b15-13+,16-11+/t17-,20+/m0/s1
InChIKeyRCJNRKCNSIKNEE-PYPXVGBCSA-N
MW322.49 g/mol
LogP4.35
Rot. Bonds11

About (3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one

(3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one (PubChem CID 162913521) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one.

Molecular Properties

Compound Name(3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one
PubChem CID162913521
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one
SMILESC=C[C@@](C)(O)CC/C=C(\C)CCC[C@H](C)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C20H34O3/c1-7-20(6,23)14-9-11-16(2)10-8-12-17(3)18(21)13-15-19(4,5)22/h7,11,13,15,17,22-23H,1,8-10,12,14H2,2-6H3/b15-13+,16-11+/t17-,20+/m0/s1
InChIKeyRCJNRKCNSIKNEE-PYPXVGBCSA-N
XLogP4.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of (3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one?
The IUPAC name of (3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one (CID 162913521) is (3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one.
What is the SMILES notation for (3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one?
The canonical SMILES for (3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one is C=C[C@@](C)(O)CC/C=C(\C)CCC[C@H](C)C(=O)/C=C/C(C)(C)O.
What is the InChIKey of (3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one?
The InChIKey is RCJNRKCNSIKNEE-PYPXVGBCSA-N. The full InChI is InChI=1S/C20H34O3/c1-7-20(6,23)14-9-11-16(2)10-8-12-17(3)18(21)13-15-19(4,5)22/h7,11,13,15,17,22-23H,1,8-10,12,14H2,2-6H3/b15-13+,16-11+/t17-,20+/m0/s1.
What are the key properties of (3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one?
(3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one has a molecular weight of 322.49 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one is sourced from PubChem (CID 162913521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).