(2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate

C18H35O2- — CID 86308469

IUPAC(2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate
SMILESC[C@@H](CC[C@H](C(=O)[O-])[C@@H](C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C18H36O2/c1-13(11-17(3,4)5)9-10-15(16(19)20)14(2)12-18(6,7)8/h13-15H,9-12H2,1-8H3,(H,19,20)/p-1/t13-,14-,15-/m0/s1
InChIKeyQBTIHZIVENIGSW-KKUMJFAQSA-M
MW283.48 g/mol
LogP4.28
Rot. Bonds7

About (2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate

(2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate (PubChem CID 86308469) has the molecular formula C18H35O2- and a molecular weight of 283.48 g/mol. Its IUPAC name is (2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate.

Molecular Properties

Compound Name(2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate
PubChem CID86308469
Molecular FormulaC18H35O2-
Molecular Weight283.48 g/mol
Exact Mass283.26
IUPAC Name(2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate
SMILESC[C@@H](CC[C@H](C(=O)[O-])[C@@H](C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C18H36O2/c1-13(11-17(3,4)5)9-10-15(16(19)20)14(2)12-18(6,7)8/h13-15H,9-12H2,1-8H3,(H,19,20)/p-1/t13-,14-,15-/m0/s1
InChIKeyQBTIHZIVENIGSW-KKUMJFAQSA-M
XLogP4.28
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate with MolForge

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Related Compounds

2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
CID 162691124
zinc bis(3,5,5-trimethylhexanoate)
CID 20846402
iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)
CID 90474779
bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+)
CID 88793743
2,2,4,8,10,10-hexamethylundecane
CID 54023173
(2S)-2-amino-4,4-dimethylpentanoate
CID 149433644
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398
2-O-[3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoyl]oxy-2-hydroxypropyl] 1-O-methyl benzene-1,2-dicarboxylate;ethane
CID 158354256
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
acetic acid;5,7,7-trimethyloctanoic acid
CID 162192888
CID 5484103
CID 5484103
hexane;2,2,4-trimethyloctane
CID 174278610

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate?
The IUPAC name of (2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate (CID 86308469) is (2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate.
What is the SMILES notation for (2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate?
The canonical SMILES for (2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate is C[C@@H](CC[C@H](C(=O)[O-])[C@@H](C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of (2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate?
The InChIKey is QBTIHZIVENIGSW-KKUMJFAQSA-M. The full InChI is InChI=1S/C18H36O2/c1-13(11-17(3,4)5)9-10-15(16(19)20)14(2)12-18(6,7)8/h13-15H,9-12H2,1-8H3,(H,19,20)/p-1/t13-,14-,15-/m0/s1.
What are the key properties of (2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate?
(2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate has a molecular weight of 283.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate is sourced from PubChem (CID 86308469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).