2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene

C16H28 — CID 14609946

IUPAC2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene
SMILESCC1CC2=C(CCCCCCCCCC2)C1
InChIInChI=1S/C16H28/c1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(15)13-14/h14H,2-13H2,1H3
InChIKeyCMHQGTXOGZJYPN-UHFFFAOYSA-N
MW220.40 g/mol
LogP5.63
Rot. Bonds

About 2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene

2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene (PubChem CID 14609946) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is 2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene.

Molecular Properties

Compound Name2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene
PubChem CID14609946
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene
SMILESCC1CC2=C(CCCCCCCCCC2)C1
InChIInChI=1S/C16H28/c1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(15)13-14/h14H,2-13H2,1H3
InChIKeyCMHQGTXOGZJYPN-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene?
The IUPAC name of 2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene (CID 14609946) is 2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene.
What is the SMILES notation for 2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene?
The canonical SMILES for 2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene is CC1CC2=C(CCCCCCCCCC2)C1.
What is the InChIKey of 2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene?
The InChIKey is CMHQGTXOGZJYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28/c1-14-12-15-10-8-6-4-2-3-5-7-9-11-16(15)13-14/h14H,2-13H2,1H3.
What are the key properties of 2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene?
2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene has a molecular weight of 220.40 g/mol, XLogP of 5.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[12]annulene is sourced from PubChem (CID 14609946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).