2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene

C26H44 — CID 21334697

IUPAC2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene
SMILESCC1(C)C2CC=CCC2C(C)(C)C2CC3CC(C)(C)C(C)(C)CC3CC21
InChIInChI=1S/C26H44/c1-23(2)15-17-13-21-22(14-18(17)16-24(23,3)4)26(7,8)20-12-10-9-11-19(20)25(21,5)6/h9-10,17-22H,11-16H2,1-8H3
InChIKeyKMOXBYRDNPQDDI-UHFFFAOYSA-N
MW356.64 g/mol
LogP7.74
Rot. Bonds

About 2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene

2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene (PubChem CID 21334697) has the molecular formula C26H44 and a molecular weight of 356.64 g/mol. Its IUPAC name is 2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene.

Molecular Properties

Compound Name2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene
PubChem CID21334697
Molecular FormulaC26H44
Molecular Weight356.64 g/mol
Exact Mass356.34
IUPAC Name2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene
SMILESCC1(C)C2CC=CCC2C(C)(C)C2CC3CC(C)(C)C(C)(C)CC3CC21
InChIInChI=1S/C26H44/c1-23(2)15-17-13-21-22(14-18(17)16-24(23,3)4)26(7,8)20-12-10-9-11-19(20)25(21,5)6/h9-10,17-22H,11-16H2,1-8H3
InChIKeyKMOXBYRDNPQDDI-UHFFFAOYSA-N
XLogP7.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,5,8,8,9,9,12,12-decamethyl-1,2,3,4,4a,5a,6,6a,7,10,10a,11,11a,12a-tetradecahydrotetracene
CID 22894527
3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane
CID 13148708
(1S,3S,5R,7R)-8-bromo-1,4,4-trimethyltricyclo[5.1.0.03,5]octane
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(1R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane
CID 98083759
7-methyltricyclo[5.2.1.02,6]dec-3-ene
CID 139693181
4-iodo-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 72796713
(1S,3R,4S,6R)-3,4,7,7-tetramethylbicyclo[4.1.0]heptane-3,4-diol
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CID 136897890
CID 136897890
(11S,14S)-3-methylpentacyclo[7.6.2.04,6.011,17.014,16]heptadecan-3-ol
CID 163869940
lithium (1S,3S,4S,6R)-3,7,7-trimethyl-4-pyrrolidin-1-ylbicyclo[4.1.0]heptan-3-olate
CID 102371993
(1R,3S,5R,7S)-2-methyltricyclo[5.1.0.03,5]octan-2-ol
CID 10011966
(1S,6R)-4-methoxy-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 59057770

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene?
The IUPAC name of 2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene (CID 21334697) is 2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene.
What is the SMILES notation for 2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene?
The canonical SMILES for 2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene is CC1(C)C2CC=CCC2C(C)(C)C2CC3CC(C)(C)C(C)(C)CC3CC21.
What is the InChIKey of 2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene?
The InChIKey is KMOXBYRDNPQDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44/c1-23(2)15-17-13-21-22(14-18(17)16-24(23,3)4)26(7,8)20-12-10-9-11-19(20)25(21,5)6/h9-10,17-22H,11-16H2,1-8H3.
What are the key properties of 2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene?
2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene has a molecular weight of 356.64 g/mol, XLogP of 7.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,6,6,11,11-octamethyl-1,4,4a,5,5a,6a,7,10,10a,11a,12,12a-dodecahydrotetracene is sourced from PubChem (CID 21334697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).