1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene

C16H16 — CID 144521028

IUPAC1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene
SMILESC#CC1=C(/C=C\C)C(=C)C(/C=C\C=C)=C1C
InChIInChI=1S/C16H16/c1-6-9-11-15-12(4)14(8-3)16(10-7-2)13(15)5/h3,6-7,9-11H,1,5H2,2,4H3/b10-7-,11-9-
InChIKeyDEGILUPVEGXCDY-HDEMWOFXSA-N
MW208.30 g/mol
LogP4.12
Rot. Bonds3

About 1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene

1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene (PubChem CID 144521028) has the molecular formula C16H16 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene
PubChem CID144521028
Molecular FormulaC16H16
Molecular Weight208.30 g/mol
Exact Mass208.13
IUPAC Name1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene
SMILESC#CC1=C(/C=C\C)C(=C)C(/C=C\C=C)=C1C
InChIInChI=1S/C16H16/c1-6-9-11-15-12(4)14(8-3)16(10-7-2)13(15)5/h3,6-7,9-11H,1,5H2,2,4H3/b10-7-,11-9-
InChIKeyDEGILUPVEGXCDY-HDEMWOFXSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(1Z)-buta-1,3-dienyl]-2,3-dimethyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene
CID 144789889
4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran
CID 167166643
6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane
CID 142050554
2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione
CID 146361044
2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 142597844
(3E)-penta-1,3-diene
CID 71777643
2,5-bis[(1Z)-buta-1,3-dienyl]-1,3,4-trimethylpyrrole
CID 134478719
3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione
CID 123511130
ethane;3-ethenyl-2-methyl-1-[(3Z,5Z)-2-methylhepta-1,3,5-trien-3-yl]-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene
CID 143620405
3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene
CID 135215565
2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole
CID 166734172
(5E,6E)-2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,6-di(ethylidene)cyclohex-2-ene-1,4-dione
CID 131990748

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene?
The IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene (CID 144521028) is 1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene.
What is the SMILES notation for 1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene?
The canonical SMILES for 1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene is C#CC1=C(/C=C\C)C(=C)C(/C=C\C=C)=C1C.
What is the InChIKey of 1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene?
The InChIKey is DEGILUPVEGXCDY-HDEMWOFXSA-N. The full InChI is InChI=1S/C16H16/c1-6-9-11-15-12(4)14(8-3)16(10-7-2)13(15)5/h3,6-7,9-11H,1,5H2,2,4H3/b10-7-,11-9-.
What are the key properties of 1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene?
1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene has a molecular weight of 208.30 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene is sourced from PubChem (CID 144521028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).