2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol

C23H37O2- — CID 59271293

IUPAC2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol
SMILESC=C(C)[CH-]CCC(C)CCCC1(C)CCC2=CC(O)C(C)=C(C)C2O1
InChIInChI=1S/C23H37O2/c1-16(2)9-7-10-17(3)11-8-13-23(6)14-12-20-15-21(24)18(4)19(5)22(20)25-23/h9,15,17,21-22,24H,1,7-8,10-14H2,2-6H3/q-1
InChIKeyTXDFNTBKXITUKH-UHFFFAOYSA-N
MW345.55 g/mol
LogP5.93
Rot. Bonds8

About 2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol

2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol (PubChem CID 59271293) has the molecular formula C23H37O2- and a molecular weight of 345.55 g/mol. Its IUPAC name is 2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol.

Molecular Properties

Compound Name2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol
PubChem CID59271293
Molecular FormulaC23H37O2-
Molecular Weight345.55 g/mol
Exact Mass345.28
IUPAC Name2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol
SMILESC=C(C)[CH-]CCC(C)CCCC1(C)CCC2=CC(O)C(C)=C(C)C2O1
InChIInChI=1S/C23H37O2/c1-16(2)9-7-10-17(3)11-8-13-23(6)14-12-20-15-21(24)18(4)19(5)22(20)25-23/h9,15,17,21-22,24H,1,7-8,10-14H2,2-6H3/q-1
InChIKeyTXDFNTBKXITUKH-UHFFFAOYSA-N
XLogP5.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.55
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol?
The IUPAC name of 2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol (CID 59271293) is 2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol.
What is the SMILES notation for 2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol?
The canonical SMILES for 2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol is C=C(C)[CH-]CCC(C)CCCC1(C)CCC2=CC(O)C(C)=C(C)C2O1.
What is the InChIKey of 2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol?
The InChIKey is TXDFNTBKXITUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37O2/c1-16(2)9-7-10-17(3)11-8-13-23(6)14-12-20-15-21(24)18(4)19(5)22(20)25-23/h9,15,17,21-22,24H,1,7-8,10-14H2,2-6H3/q-1.
What are the key properties of 2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol?
2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol has a molecular weight of 345.55 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol is sourced from PubChem (CID 59271293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).