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

C29H48O2 — CID 100958630

IUPAC2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
SMILESC=C1C(=O)C(C)=C(C)C2=C1CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
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,7,9-19H2,1-6,8H3
InChIKeyFRSFJEMUYOFZSC-UHFFFAOYSA-N
MW428.70 g/mol
LogP8.72
Rot. Bonds12

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

2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one (PubChem CID 100958630) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one.

Molecular Properties

Compound Name2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
PubChem CID100958630
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
SMILESC=C1C(=O)C(C)=C(C)C2=C1CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
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,7,9-19H2,1-6,8H3
InChIKeyFRSFJEMUYOFZSC-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

(9S)-9-methyl-1-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-2-benzoxepin-5-one
CID 90475018
(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 163004757
2,2,7,8-Tetramethyl-5,6-ortho-quinonechroman
CID 192898
2,7,8-Trimethyl-2(4,8,12-trimethyltridecyl)5,6-chromandione
CID 10950059
2,5,8-Trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
CID 75033058
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 11989825
2,2,7,8-Tetramethyl-5-methylidene-3,4-dihydrochromen-6-one
CID 59583916
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 68424034
2-Ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione
CID 70301232
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
3'-propan-2-ylspiro[6,7-dihydro-3H-chromene-2,1'-cyclopentane]-4-one
CID 91452244

Frequently Asked Questions

What is the IUPAC name of 2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
The IUPAC name of 2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one (CID 100958630) is 2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one.
What is the SMILES notation for 2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
The canonical SMILES for 2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one is C=C1C(=O)C(C)=C(C)C2=C1CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of 2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
The InChIKey is FRSFJEMUYOFZSC-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,7,9-19H2,1-6,8H3.
What are the key properties of 2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
2,7,8-trimethyl-5-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 2,7,8-trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one is sourced from PubChem (CID 100958630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).