7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione

C39H66O3 — CID 70444734

IUPAC7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione
SMILESCCC(=O)CCCC(C(=O)C(CCCC(=O)CC)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C39H66O3/c1-3-35(40)27-17-29-38(31-19-9-5-10-20-31,32-21-11-6-12-22-32)37(42)39(30-18-28-36(41)4-2,33-23-13-7-14-24-33)34-25-15-8-16-26-34/h31-34H,3-30H2,1-2H3
InChIKeyTZSSGZFNQQFJIV-UHFFFAOYSA-N
MW582.95 g/mol
LogP11.15
Rot. Bonds16

About 7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione

7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione (PubChem CID 70444734) has the molecular formula C39H66O3 and a molecular weight of 582.95 g/mol. Its IUPAC name is 7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione.

Molecular Properties

Compound Name7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione
PubChem CID70444734
Molecular FormulaC39H66O3
Molecular Weight582.95 g/mol
Exact Mass582.50
IUPAC Name7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione
SMILESCCC(=O)CCCC(C(=O)C(CCCC(=O)CC)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C39H66O3/c1-3-35(40)27-17-29-38(31-19-9-5-10-20-31,32-21-11-6-12-22-32)37(42)39(30-18-28-36(41)4-2,33-23-13-7-14-24-33)34-25-15-8-16-26-34/h31-34H,3-30H2,1-2H3
InChIKeyTZSSGZFNQQFJIV-UHFFFAOYSA-N
XLogP11.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.95
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione?
The IUPAC name of 7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione (CID 70444734) is 7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione.
What is the SMILES notation for 7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione?
The canonical SMILES for 7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione is CCC(=O)CCCC(C(=O)C(CCCC(=O)CC)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione?
The InChIKey is TZSSGZFNQQFJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O3/c1-3-35(40)27-17-29-38(31-19-9-5-10-20-31,32-21-11-6-12-22-32)37(42)39(30-18-28-36(41)4-2,33-23-13-7-14-24-33)34-25-15-8-16-26-34/h31-34H,3-30H2,1-2H3.
What are the key properties of 7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione?
7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione has a molecular weight of 582.95 g/mol, XLogP of 11.15, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,9,9-tetracyclohexylpentadecane-3,8,13-trione is sourced from PubChem (CID 70444734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).