(3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one

C15H24O3 — CID 163015498

IUPAC(3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one
SMILESC=C[C@@](C)(O)CC/C=C(\C)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C15H24O3/c1-6-15(5,18)10-7-8-12(2)13(16)9-11-14(3,4)17/h6,8-9,11,17-18H,1,7,10H2,2-5H3/b11-9+,12-8+/t15-/m1/s1
InChIKeyVYIREGMADMJLEN-QXGOTDITSA-N
MW252.35 g/mol
LogP2.55
Rot. Bonds7

About (3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one

(3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one (PubChem CID 163015498) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one.

Molecular Properties

Compound Name(3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one
PubChem CID163015498
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one
SMILESC=C[C@@](C)(O)CC/C=C(\C)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C15H24O3/c1-6-15(5,18)10-7-8-12(2)13(16)9-11-14(3,4)17/h6,8-9,11,17-18H,1,7,10H2,2-5H3/b11-9+,12-8+/t15-/m1/s1
InChIKeyVYIREGMADMJLEN-QXGOTDITSA-N
XLogP2.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.55
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,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one?
The IUPAC name of (3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one (CID 163015498) is (3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one.
What is the SMILES notation for (3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one?
The canonical SMILES for (3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one is C=C[C@@](C)(O)CC/C=C(\C)C(=O)/C=C/C(C)(C)O.
What is the InChIKey of (3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one?
The InChIKey is VYIREGMADMJLEN-QXGOTDITSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-15(5,18)10-7-8-12(2)13(16)9-11-14(3,4)17/h6,8-9,11,17-18H,1,7,10H2,2-5H3/b11-9+,12-8+/t15-/m1/s1.
What are the key properties of (3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one?
(3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one has a molecular weight of 252.35 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one is sourced from PubChem (CID 163015498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).