4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one

C13H14O2 — CID 142202591

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one
SMILESC=C/C(=C\C=C/C)C1(O)C=CC(=O)C=C1
InChIInChI=1S/C13H14O2/c1-3-5-6-11(4-2)13(15)9-7-12(14)8-10-13/h3-10,15H,2H2,1H3/b5-3-,11-6+
InChIKeyDCSHMVSOZOLKDA-GGKXIICKSA-N
MW202.25 g/mol
LogP2.10
Rot. Bonds3

About 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one

4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one (PubChem CID 142202591) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one
PubChem CID142202591
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one
SMILESC=C/C(=C\C=C/C)C1(O)C=CC(=O)C=C1
InChIInChI=1S/C13H14O2/c1-3-5-6-11(4-2)13(15)9-7-12(14)8-10-13/h3-10,15H,2H2,1H3/b5-3-,11-6+
InChIKeyDCSHMVSOZOLKDA-GGKXIICKSA-N
XLogP2.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 130410788
9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-[(3E)-hexa-1,3-dien-3-yl]fluorene
CID 142585263
2-ethenyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-1,3-dihydroindene
CID 167499533
ethane;(5E)-3-ethenylhepta-1,3,5-triene
CID 143978470
9-[(3E)-hexa-1,3,5-trien-3-yl]-9-[(3Z,5E,7Z)-nona-1,3,5,7-tetraen-5-yl]fluorene
CID 145055361
1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
CID 144768170
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid
CID 67642756
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine
CID 139505739
[(3E,5Z)-hepta-1,3,5-trien-3-yl] thiohypochlorite
CID 143926212
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one (CID 142202591) is 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one is C=C/C(=C\C=C/C)C1(O)C=CC(=O)C=C1.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
The InChIKey is DCSHMVSOZOLKDA-GGKXIICKSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-5-6-11(4-2)13(15)9-7-12(14)8-10-13/h3-10,15H,2H2,1H3/b5-3-,11-6+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one has a molecular weight of 202.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-hydroxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142202591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).