6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

C34H66O2 — CID 58122590

IUPAC6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESCCCCCOC1CCC2OCC(CCCCCCCC(C)CCCC(C)CCCC(C)C)CC2C1
InChIInChI=1S/C34H66O2/c1-6-7-13-24-35-33-22-23-34-32(26-33)25-31(27-36-34)21-12-10-8-9-11-17-29(4)19-15-20-30(5)18-14-16-28(2)3/h28-34H,6-27H2,1-5H3
InChIKeyFVYWZDHGMZGBTO-UHFFFAOYSA-N
MW506.90 g/mol
LogP10.77
Rot. Bonds21

About 6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (PubChem CID 58122590) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is 6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.

Molecular Properties

Compound Name6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
PubChem CID58122590
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Name6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESCCCCCOC1CCC2OCC(CCCCCCCC(C)CCCC(C)CCCC(C)C)CC2C1
InChIInChI=1S/C34H66O2/c1-6-7-13-24-35-33-22-23-34-32(26-33)25-31(27-36-34)21-12-10-8-9-11-17-29(4)19-15-20-30(5)18-14-16-28(2)3/h28-34H,6-27H2,1-5H3
InChIKeyFVYWZDHGMZGBTO-UHFFFAOYSA-N
XLogP10.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The IUPAC name of 6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (CID 58122590) is 6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.
What is the SMILES notation for 6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The canonical SMILES for 6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is CCCCCOC1CCC2OCC(CCCCCCCC(C)CCCC(C)CCCC(C)C)CC2C1.
What is the InChIKey of 6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The InChIKey is FVYWZDHGMZGBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O2/c1-6-7-13-24-35-33-22-23-34-32(26-33)25-31(27-36-34)21-12-10-8-9-11-17-29(4)19-15-20-30(5)18-14-16-28(2)3/h28-34H,6-27H2,1-5H3.
What are the key properties of 6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene has a molecular weight of 506.90 g/mol, XLogP of 10.77, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentoxy-3-(8,12,16-trimethylheptadecyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is sourced from PubChem (CID 58122590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).