2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one

C27H50N2O — CID 143352811

IUPAC2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one
SMILESC=C(NCCCC(=O)C(C)(C)C)NC(C(=C)CC(C[C@@H](C)CC)C(=C)C)C(C)(C)C
InChIInChI=1S/C27H50N2O/c1-13-20(4)17-23(19(2)3)18-21(5)25(27(10,11)12)29-22(6)28-16-14-15-24(30)26(7,8)9/h20,23,25,28-29H,2,5-6,13-18H2,1,3-4,7-12H3/t20-,23?,25?/m0/s1
InChIKeyYRJLUDOPQDHADR-UPDUBSDMSA-N
MW418.71 g/mol
LogP7.02
Rot. Bonds14

About 2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one

2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one (PubChem CID 143352811) has the molecular formula C27H50N2O and a molecular weight of 418.71 g/mol. Its IUPAC name is 2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one
PubChem CID143352811
Molecular FormulaC27H50N2O
Molecular Weight418.71 g/mol
Exact Mass418.39
IUPAC Name2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one
SMILESC=C(NCCCC(=O)C(C)(C)C)NC(C(=C)CC(C[C@@H](C)CC)C(=C)C)C(C)(C)C
InChIInChI=1S/C27H50N2O/c1-13-20(4)17-23(19(2)3)18-21(5)25(27(10,11)12)29-22(6)28-16-14-15-24(30)26(7,8)9/h20,23,25,28-29H,2,5-6,13-18H2,1,3-4,7-12H3/t20-,23?,25?/m0/s1
InChIKeyYRJLUDOPQDHADR-UPDUBSDMSA-N
XLogP7.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one?
The IUPAC name of 2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one (CID 143352811) is 2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one.
What is the SMILES notation for 2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one?
The canonical SMILES for 2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one is C=C(NCCCC(=O)C(C)(C)C)NC(C(=C)CC(C[C@@H](C)CC)C(=C)C)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one?
The InChIKey is YRJLUDOPQDHADR-UPDUBSDMSA-N. The full InChI is InChI=1S/C27H50N2O/c1-13-20(4)17-23(19(2)3)18-21(5)25(27(10,11)12)29-22(6)28-16-14-15-24(30)26(7,8)9/h20,23,25,28-29H,2,5-6,13-18H2,1,3-4,7-12H3/t20-,23?,25?/m0/s1.
What are the key properties of 2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one?
2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one has a molecular weight of 418.71 g/mol, XLogP of 7.02, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[1-[[(8S)-2,2,8-trimethyl-4-methylidene-6-prop-1-en-2-yldecan-3-yl]amino]ethenylamino]hexan-3-one is sourced from PubChem (CID 143352811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).