(E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one

C14H18O — CID 68725039

IUPAC(E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one
SMILESC/C=C/C(=O)C1=CCCCC12CC=CC2
InChIInChI=1S/C14H18O/c1-2-7-13(15)12-8-3-4-9-14(12)10-5-6-11-14/h2,5-8H,3-4,9-11H2,1H3/b7-2+
InChIKeySONOTNSHJIUSFX-FARCUNLSSA-N
MW202.30 g/mol
LogP3.58
Rot. Bonds2

About (E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one

(E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one (PubChem CID 68725039) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one
PubChem CID68725039
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one
SMILESC/C=C/C(=O)C1=CCCCC12CC=CC2
InChIInChI=1S/C14H18O/c1-2-7-13(15)12-8-3-4-9-14(12)10-5-6-11-14/h2,5-8H,3-4,9-11H2,1H3/b7-2+
InChIKeySONOTNSHJIUSFX-FARCUNLSSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Isophorone
CID 6544
beta-Damascenone
CID 5366074
beta-DAMASCONE
CID 5374527
Allyl-alpha-ionone
CID 5365976
Ketoisophorone
CID 62374
2-Cyclopenten-1-one, 2-pentyl-
CID 117549
alpha-Damascone
CID 520506
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 5366077
Damascenone
CID 62775
(4Z)-4-((E)-but-2-enylidene)-3,5,5-trimethylcyclohex-2-en-1-one
CID 6437599
1-(5,5-Dimethylcyclohexen-1-yl)pent-4-en-1-one
CID 92606
1,4-Dimethyl-3-cyclohexenyl methyl ketone
CID 65289

Frequently Asked Questions

What is the IUPAC name of (E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one?
The IUPAC name of (E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one (CID 68725039) is (E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one is C/C=C/C(=O)C1=CCCCC12CC=CC2.
What is the InChIKey of (E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one?
The InChIKey is SONOTNSHJIUSFX-FARCUNLSSA-N. The full InChI is InChI=1S/C14H18O/c1-2-7-13(15)12-8-3-4-9-14(12)10-5-6-11-14/h2,5-8H,3-4,9-11H2,1H3/b7-2+.
What are the key properties of (E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one?
(E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one has a molecular weight of 202.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-spiro[4.5]deca-2,9-dien-10-ylbut-2-en-1-one is sourced from PubChem (CID 68725039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).