1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene

C16H24 — CID 159384776

IUPAC1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene
SMILESCC1CCC2(C)C(/C=C3\C=CC3)CCC12C
InChIInChI=1S/C16H24/c1-12-7-9-16(3)14(8-10-15(12,16)2)11-13-5-4-6-13/h4-5,11-12,14H,6-10H2,1-3H3/b13-11+
InChIKeyLLIYTANCWCLUEG-ACCUITESSA-N
MW216.37 g/mol
LogP4.73
Rot. Bonds1

About 1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene

1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene (PubChem CID 159384776) has the molecular formula C16H24 and a molecular weight of 216.37 g/mol. Its IUPAC name is 1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene.

Molecular Properties

Compound Name1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene
PubChem CID159384776
Molecular FormulaC16H24
Molecular Weight216.37 g/mol
Exact Mass216.19
IUPAC Name1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene
SMILESCC1CCC2(C)C(/C=C3\C=CC3)CCC12C
InChIInChI=1S/C16H24/c1-12-7-9-16(3)14(8-10-15(12,16)2)11-13-5-4-6-13/h4-5,11-12,14H,6-10H2,1-3H3/b13-11+
InChIKeyLLIYTANCWCLUEG-ACCUITESSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene?
The IUPAC name of 1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene (CID 159384776) is 1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene.
What is the SMILES notation for 1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene?
The canonical SMILES for 1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene is CC1CCC2(C)C(/C=C3\C=CC3)CCC12C.
What is the InChIKey of 1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene?
The InChIKey is LLIYTANCWCLUEG-ACCUITESSA-N. The full InChI is InChI=1S/C16H24/c1-12-7-9-16(3)14(8-10-15(12,16)2)11-13-5-4-6-13/h4-5,11-12,14H,6-10H2,1-3H3/b13-11+.
What are the key properties of 1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene?
1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene has a molecular weight of 216.37 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-cyclobut-2-en-1-ylidenemethyl]-3a,4,6a-trimethyl-1,2,3,4,5,6-hexahydropentalene is sourced from PubChem (CID 159384776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).