2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one

C29H48O2 — CID 75033058

IUPAC2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
SMILESC=C1C(=O)C(C)=C2CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)OC2=C1C
InChIInChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22H,5,9-19H2,1-4,6-8H3
InChIKeyQKZGLLMOIBGPPQ-UHFFFAOYSA-N
MW428.70 g/mol
LogP8.72
Rot. Bonds12

About 2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one

2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one (PubChem CID 75033058) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one.

Molecular Properties

Compound Name2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
PubChem CID75033058
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
SMILESC=C1C(=O)C(C)=C2CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)OC2=C1C
InChIInChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22H,5,9-19H2,1-4,6-8H3
InChIKeyQKZGLLMOIBGPPQ-UHFFFAOYSA-N
XLogP8.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

alpha-Tocotrienoxyl radical
CID 131769849
2,7,8-Trimethyl-2(4,8,12-trimethyltridecyl)5,6-chromandione
CID 10950059
2,7,8-Trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
CID 100958630
2,2,7,8-Tetramethyl-5-methylidene-3,4-dihydrochromen-6-one
CID 59583916
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
CID 70537541
2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-4,7-dihydro-3H-chromen-6-one
CID 70539095
CID 101701364
CID 101701364
4-Ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one
CID 134345895
2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one
CID 151696943
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dimethyl-7,8-dihydro-6H-chromen-5-one
CID 11427440
(2R)-2,5,5,7,8-pentamethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
CID 21668914
(2R)-5-ethyl-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
CID 21668915

Frequently Asked Questions

What is the IUPAC name of 2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
The IUPAC name of 2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one (CID 75033058) is 2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one.
What is the SMILES notation for 2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
The canonical SMILES for 2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one is C=C1C(=O)C(C)=C2CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)OC2=C1C.
What is the InChIKey of 2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
The InChIKey is QKZGLLMOIBGPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22H,5,9-19H2,1-4,6-8H3.
What are the key properties of 2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one has a molecular weight of 428.70 g/mol, XLogP of 8.72, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one is sourced from PubChem (CID 75033058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).