2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one

C17H30O2 — CID 160955603

IUPAC2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one
SMILESCC(=O)[C@@H](O)CC=C(C)C.CC(C)=CCC=C(C)C
InChIInChI=1S/C9H16.C8H14O2/c1-8(2)6-5-7-9(3)4;1-6(2)4-5-8(10)7(3)9/h6-7H,5H2,1-4H3;4,8,10H,5H2,1-3H3/t;8-/m.0/s1
InChIKeySWINGGAXRXIHMV-WDBKTSHHSA-N
MW266.43 g/mol
LogP4.60
Rot. Bonds5

About 2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one

2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one (PubChem CID 160955603) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one.

Molecular Properties

Compound Name2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one
PubChem CID160955603
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Name2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one
SMILESCC(=O)[C@@H](O)CC=C(C)C.CC(C)=CCC=C(C)C
InChIInChI=1S/C9H16.C8H14O2/c1-8(2)6-5-7-9(3)4;1-6(2)4-5-8(10)7(3)9/h6-7H,5H2,1-4H3;4,8,10H,5H2,1-3H3/t;8-/m.0/s1
InChIKeySWINGGAXRXIHMV-WDBKTSHHSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene
CID 160611490
(E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal
CID 102584112
(3S)-2,6-dimethylhepta-1,5-dien-3-ol
CID 12774566
(5E)-7-hydroxy-6,10-dimethylundeca-5,9-dien-2-one
CID 91999240
(2S,3E)-3,7-dimethylocta-3,6-diene-1,2-diol
CID 11789646
(2E)-3,7-dimethylocta-2,6-diene-1,4-diol
CID 22323960
(2Z,4S)-3,7-dimethylocta-2,6-diene-1,4-diol
CID 154496007
(2S,3Z)-3,7-dimethylocta-3,6-dien-2-ol
CID 90477861
(2E)-6-methylhepta-2,5-dienoic acid
CID 55299219
2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-diene
CID 58242815
2-(1-hydroxyethyl)-5-methylhex-4-enoic acid
CID 175148500
(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid
CID 87960704

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one?
The IUPAC name of 2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one (CID 160955603) is 2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one.
What is the SMILES notation for 2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one?
The canonical SMILES for 2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one is CC(=O)[C@@H](O)CC=C(C)C.CC(C)=CCC=C(C)C.
What is the InChIKey of 2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one?
The InChIKey is SWINGGAXRXIHMV-WDBKTSHHSA-N. The full InChI is InChI=1S/C9H16.C8H14O2/c1-8(2)6-5-7-9(3)4;1-6(2)4-5-8(10)7(3)9/h6-7H,5H2,1-4H3;4,8,10H,5H2,1-3H3/t;8-/m.0/s1.
What are the key properties of 2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one?
2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one has a molecular weight of 266.43 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one is sourced from PubChem (CID 160955603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).