[2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate

C30H48O3 — CID 162861566

IUPAC[2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate
SMILESC=C(C)C(C)CCC(C)CCCC(C)CCCC1(C)CCc2cc(OC(C)=O)cc(C)c2O1
InChIInChI=1S/C30H48O3/c1-21(2)24(5)15-14-23(4)12-9-11-22(3)13-10-17-30(8)18-16-27-20-28(32-26(7)31)19-25(6)29(27)33-30/h19-20,22-24H,1,9-18H2,2-8H3
InChIKeyHVHKJKPLMSMAIK-UHFFFAOYSA-N
MW456.71 g/mol
LogP8.61
Rot. Bonds13

About [2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate

[2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate (PubChem CID 162861566) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is [2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate
PubChem CID162861566
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name[2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate
SMILESC=C(C)C(C)CCC(C)CCCC(C)CCCC1(C)CCc2cc(OC(C)=O)cc(C)c2O1
InChIInChI=1S/C30H48O3/c1-21(2)24(5)15-14-23(4)12-9-11-22(3)13-10-17-30(8)18-16-27-20-28(32-26(7)31)19-25(6)29(27)33-30/h19-20,22-24H,1,9-18H2,2-8H3
InChIKeyHVHKJKPLMSMAIK-UHFFFAOYSA-N
XLogP8.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate
CID 164511032
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate
CID 11600375
[2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
CID 10006637
[(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate
CID 24795935
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate
CID 101108771
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 11169913
[2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
CID 10029405
[2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate
CID 90035908
[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11605771
(2S,5S)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67477790
(2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101108778
[(3R)-3,5-dimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-1,4-dihydroisochromen-7-yl] acetate
CID 135073265

Frequently Asked Questions

What is the IUPAC name of [2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate (CID 162861566) is [2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate is C=C(C)C(C)CCC(C)CCCC(C)CCCC1(C)CCc2cc(OC(C)=O)cc(C)c2O1.
What is the InChIKey of [2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is HVHKJKPLMSMAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O3/c1-21(2)24(5)15-14-23(4)12-9-11-22(3)13-10-17-30(8)18-16-27-20-28(32-26(7)31)19-25(6)29(27)33-30/h19-20,22-24H,1,9-18H2,2-8H3.
What are the key properties of [2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate?
[2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 456.71 g/mol, XLogP of 8.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 162861566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).