(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one

C15H28O3 — CID 163886257

IUPAC(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one
SMILESC=C(C(C)(C)C)[C@@](O)(CCC(C)(C)O)CC(C)=O
InChIInChI=1S/C15H28O3/c1-11(16)10-15(18,9-8-14(6,7)17)12(2)13(3,4)5/h17-18H,2,8-10H2,1,3-7H3/t15-/m1/s1
InChIKeyHXJOLYMVKWXGDZ-OAHLLOKOSA-N
MW256.39 g/mol
LogP2.85
Rot. Bonds6

About (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one

(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one (PubChem CID 163886257) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one.

Molecular Properties

Compound Name(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one
PubChem CID163886257
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one
SMILESC=C(C(C)(C)C)[C@@](O)(CCC(C)(C)O)CC(C)=O
InChIInChI=1S/C15H28O3/c1-11(16)10-15(18,9-8-14(6,7)17)12(2)13(3,4)5/h17-18H,2,8-10H2,1,3-7H3/t15-/m1/s1
InChIKeyHXJOLYMVKWXGDZ-OAHLLOKOSA-N
XLogP2.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one with MolForge

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Related Compounds

(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one
CID 163886258
4-hydroxy-4-methylpentan-2-one
CID 87257073
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
(4R)-4-ethyl-4-hydroxy-6,6-dimethylheptane-2,5-dione
CID 163696091
sodium;4-hydroxy-4-methylpentan-2-one;chloride
CID 174855512
4-hydroxy-4-methylpentan-2-one;methoxymethane
CID 87184803
3-hydroxy-3-propylhexane-2,5-dione
CID 57020206
acetic acid;5,5,5-tribromo-2-methylpentan-2-ol
CID 71395814
methyl 3-carbamoyl-3,6-dihydroxy-6-methylheptanoate
CID 155120798
(4R)-4-hydroxy-4-[(4R)-4-hydroxy-5-methylhexyl]-6,6-dimethylheptane-2,5-dione
CID 163628252
2-amino-5-methylhexane-2,5-diol
CID 175528069
CID 159178711
CID 159178711

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one?
The IUPAC name of (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one (CID 163886257) is (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one.
What is the SMILES notation for (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one?
The canonical SMILES for (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one is C=C(C(C)(C)C)[C@@](O)(CCC(C)(C)O)CC(C)=O.
What is the InChIKey of (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one?
The InChIKey is HXJOLYMVKWXGDZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H28O3/c1-11(16)10-15(18,9-8-14(6,7)17)12(2)13(3,4)5/h17-18H,2,8-10H2,1,3-7H3/t15-/m1/s1.
What are the key properties of (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one?
(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one has a molecular weight of 256.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one is sourced from PubChem (CID 163886257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).