2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one

C24H44O4 — CID 170205344

IUPAC2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one
SMILESC=CCCCCCCCCC(=O)C(C)(C)OCCCCCC(=O)C(C)(O)CC
InChIInChI=1S/C24H44O4/c1-6-8-9-10-11-12-13-15-18-21(25)23(3,4)28-20-17-14-16-19-22(26)24(5,27)7-2/h6,27H,1,7-20H2,2-5H3
InChIKeyLMRXCTYRHUVRGP-UHFFFAOYSA-N
MW396.61 g/mol
LogP5.95
Rot. Bonds19

About 2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one

2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one (PubChem CID 170205344) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one.

Molecular Properties

Compound Name2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one
PubChem CID170205344
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one
SMILESC=CCCCCCCCCC(=O)C(C)(C)OCCCCCC(=O)C(C)(O)CC
InChIInChI=1S/C24H44O4/c1-6-8-9-10-11-12-13-15-18-21(25)23(3,4)28-20-17-14-16-19-22(26)24(5,27)7-2/h6,27H,1,7-20H2,2-5H3
InChIKeyLMRXCTYRHUVRGP-UHFFFAOYSA-N
XLogP5.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one
CID 90248450
3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one
CID 89425948
heptyl hept-6-enoate
CID 129220829
hept-6-enyl nonanoate
CID 146588194
hexyl oct-7-enoate
CID 91748282
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795
undec-10-enyl 2-bromo-2-methylpropanoate
CID 23113089
hex-5-enyl 2-bromo-2-methylbutanoate
CID 141237616
ethane;hexyl dec-9-enoate
CID 142461660
6-(7-hydroxy-2-methyl-3-oxoheptan-2-yl)oxy-N-methyl-N-propylhexanamide
CID 146531520
hexadec-15-en-5-one
CID 91482743

Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one?
The IUPAC name of 2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one (CID 170205344) is 2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one.
What is the SMILES notation for 2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one?
The canonical SMILES for 2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one is C=CCCCCCCCCC(=O)C(C)(C)OCCCCCC(=O)C(C)(O)CC.
What is the InChIKey of 2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one?
The InChIKey is LMRXCTYRHUVRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-6-8-9-10-11-12-13-15-18-21(25)23(3,4)28-20-17-14-16-19-22(26)24(5,27)7-2/h6,27H,1,7-20H2,2-5H3.
What are the key properties of 2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one?
2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one has a molecular weight of 396.61 g/mol, XLogP of 5.95, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one is sourced from PubChem (CID 170205344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).