2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene

C20H38 — CID 134859517

IUPAC2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene
SMILESCC1CCCC(C)(C)CCC(C)CC2CC(C)CC2C1
InChIInChI=1S/C20H38/c1-15-7-6-9-20(4,5)10-8-16(2)12-19-14-17(3)13-18(19)11-15/h15-19H,6-14H2,1-5H3
InChIKeyBEYJNYYDRMQYQT-UHFFFAOYSA-N
MW278.52 g/mol
LogP6.69
Rot. Bonds

About 2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene

2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene (PubChem CID 134859517) has the molecular formula C20H38 and a molecular weight of 278.52 g/mol. Its IUPAC name is 2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene.

Molecular Properties

Compound Name2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene
PubChem CID134859517
Molecular FormulaC20H38
Molecular Weight278.52 g/mol
Exact Mass278.30
IUPAC Name2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene
SMILESCC1CCCC(C)(C)CCC(C)CC2CC(C)CC2C1
InChIInChI=1S/C20H38/c1-15-7-6-9-20(4,5)10-8-16(2)12-19-14-17(3)13-18(19)11-15/h15-19H,6-14H2,1-5H3
InChIKeyBEYJNYYDRMQYQT-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.52
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene?
The IUPAC name of 2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene (CID 134859517) is 2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene.
What is the SMILES notation for 2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene?
The canonical SMILES for 2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene is CC1CCCC(C)(C)CCC(C)CC2CC(C)CC2C1.
What is the InChIKey of 2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene?
The InChIKey is BEYJNYYDRMQYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38/c1-15-7-6-9-20(4,5)10-8-16(2)12-19-14-17(3)13-18(19)11-15/h15-19H,6-14H2,1-5H3.
What are the key properties of 2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene?
2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene has a molecular weight of 278.52 g/mol, XLogP of 6.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,8,12-pentamethyl-1,2,3,3a,4,5,6,7,9,10,11,12,13,13a-tetradecahydrocyclopenta[12]annulene is sourced from PubChem (CID 134859517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).