(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one

C16H30O2 — CID 163886258

IUPAC(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one
SMILESC=C(C(C)(C)C)[C@@](O)(CCCC(C)C)CC(C)=O
InChIInChI=1S/C16H30O2/c1-12(2)9-8-10-16(18,11-13(3)17)14(4)15(5,6)7/h12,18H,4,8-11H2,1-3,5-7H3/t16-/m1/s1
InChIKeyQNYOGSWTLCHFNW-MRXNPFEDSA-N
MW254.41 g/mol
LogP4.13
Rot. Bonds7

About (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one

(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one (PubChem CID 163886258) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one.

Molecular Properties

Compound Name(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one
PubChem CID163886258
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one
SMILESC=C(C(C)(C)C)[C@@](O)(CCCC(C)C)CC(C)=O
InChIInChI=1S/C16H30O2/c1-12(2)9-8-10-16(18,11-13(3)17)14(4)15(5,6)7/h12,18H,4,8-11H2,1-3,5-7H3/t16-/m1/s1
InChIKeyQNYOGSWTLCHFNW-MRXNPFEDSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.13
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

(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one
CID 163886257
(4R)-4-hydroxy-4-[(4R)-4-hydroxy-5-methylhexyl]-6,6-dimethylheptane-2,5-dione
CID 163628252
3,3,7-trimethyloctan-2-one
CID 88712465
4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione
CID 170053262
2,6,6,10-tetramethylundecane-5,5-diol
CID 141261588
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
(4R)-4-ethyl-4-hydroxy-6,6-dimethylheptane-2,5-dione
CID 163696091
ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
8-methylnonan-2-one
CID 528744
18-methylnonadecan-2-one
CID 90921447
3,3,6-trimethylheptan-2-one
CID 55274452
2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid
CID 143571588

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one?
The IUPAC name of (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one (CID 163886258) is (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one.
What is the SMILES notation for (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one?
The canonical SMILES for (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one is C=C(C(C)(C)C)[C@@](O)(CCCC(C)C)CC(C)=O.
What is the InChIKey of (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one?
The InChIKey is QNYOGSWTLCHFNW-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H30O2/c1-12(2)9-8-10-16(18,11-13(3)17)14(4)15(5,6)7/h12,18H,4,8-11H2,1-3,5-7H3/t16-/m1/s1.
What are the key properties of (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one?
(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one has a molecular weight of 254.41 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one is sourced from PubChem (CID 163886258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).