(6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one

C21H38O3 — CID 146568470

IUPAC(6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one
SMILESC#CCOC(C)(C)CCOC(C)(C)CCC(=O)[C@@H](C)CCCCC
InChIInChI=1S/C21H38O3/c1-8-10-11-12-18(3)19(22)13-14-20(4,5)24-17-15-21(6,7)23-16-9-2/h2,18H,8,10-17H2,1,3-7H3/t18-/m0/s1
InChIKeyIPIDNFRIAGHNAS-SFHVURJKSA-N
MW338.53 g/mol
LogP5.17
Rot. Bonds14

About (6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one

(6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one (PubChem CID 146568470) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one.

Molecular Properties

Compound Name(6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one
PubChem CID146568470
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one
SMILESC#CCOC(C)(C)CCOC(C)(C)CCC(=O)[C@@H](C)CCCCC
InChIInChI=1S/C21H38O3/c1-8-10-11-12-18(3)19(22)13-14-20(4,5)24-17-15-21(6,7)23-16-9-2/h2,18H,8,10-17H2,1,3-7H3/t18-/m0/s1
InChIKeyIPIDNFRIAGHNAS-SFHVURJKSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
6-ethyl-2-methoxy-2-methyldecan-5-one
CID 103024705
13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one
CID 155782382
N-[4-(2,5-dimethylnonan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 146359275
1-methoxy-3-methyltridecan-4-one
CID 115807260
6-hydroxy-2,6,10-trimethylpentadecanoate
CID 59229455
3,3-dimethyldecan-2-yl N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]carbamate
CID 166970083
11-hydroxyheptadecyl 2-[3-[2,3-bis[[4-[1-(11-hydroxyheptadecoxy)-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl]oxy]propoxy]-3-methylbutoxy]-2-methylpropanoate
CID 167110057
tert-butyl 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate
CID 88982761
5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one
CID 172602784
3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane
CID 89181317
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012

Frequently Asked Questions

What is the IUPAC name of (6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one?
The IUPAC name of (6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one (CID 146568470) is (6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one.
What is the SMILES notation for (6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one?
The canonical SMILES for (6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one is C#CCOC(C)(C)CCOC(C)(C)CCC(=O)[C@@H](C)CCCCC.
What is the InChIKey of (6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one?
The InChIKey is IPIDNFRIAGHNAS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H38O3/c1-8-10-11-12-18(3)19(22)13-14-20(4,5)24-17-15-21(6,7)23-16-9-2/h2,18H,8,10-17H2,1,3-7H3/t18-/m0/s1.
What are the key properties of (6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one?
(6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one has a molecular weight of 338.53 g/mol, XLogP of 5.17, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one is sourced from PubChem (CID 146568470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).