(4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione

C20H38O2 — CID 157106959

IUPAC(4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione
SMILESCC(C)CCC(=O)CCCCCC(CC(C)C)C(=O)C(C)C
InChIInChI=1S/C20H38O2/c1-15(2)12-13-19(21)11-9-7-8-10-18(14-16(3)4)20(22)17(5)6/h15-18H,7-14H2,1-6H3
InChIKeySHPMEXSMYJNUNM-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.83
Rot. Bonds13

About (4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione

(4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione (PubChem CID 157106959) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is (4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione.

Molecular Properties

Compound Name(4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione
PubChem CID157106959
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name(4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione
SMILESCC(C)CCC(=O)CCCCCC(CC(C)C)C(=O)C(C)C
InChIInChI=1S/C20H38O2/c1-15(2)12-13-19(21)11-9-7-8-10-18(14-16(3)4)20(22)17(5)6/h15-18H,7-14H2,1-6H3
InChIKeySHPMEXSMYJNUNM-UHFFFAOYSA-N
XLogP5.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Muskone
CID 10947
6,10,14-Trimethyl-2-pentadecanone
CID 10408
2-Heptylcyclopentanone
CID 8710
2-Heptanone, 4,6-dimethyl-
CID 89180
3-Methyl-2,4-nonanedione
CID 529481
6,10-Dimethylundecan-2-one
CID 95495
2,6,8-Trimethyl-4-nonanone
CID 61057
3-Methyl-4-octanone
CID 4075149
2-Dodecylcyclobutanone
CID 161875
5-Methyl-2-octanone
CID 42802
2-Hexylcyclopentanone
CID 114454
Ketone
CID 110392

Frequently Asked Questions

What is the IUPAC name of (4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione?
The IUPAC name of (4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione (CID 157106959) is (4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione.
What is the SMILES notation for (4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione?
The canonical SMILES for (4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione is CC(C)CCC(=O)CCCCCC(CC(C)C)C(=O)C(C)C.
What is the InChIKey of (4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione?
The InChIKey is SHPMEXSMYJNUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-15(2)12-13-19(21)11-9-7-8-10-18(14-16(3)4)20(22)17(5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of (4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione?
(4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione has a molecular weight of 310.52 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione is sourced from PubChem (CID 157106959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).