(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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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).