(1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione

C18H18O2 — CID 101384483

IUPAC(1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione
SMILESC/C=C/C(=O)C#CCCCC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H18O2/c1-2-9-17(19)12-7-4-8-13-18(20)15-14-16-10-5-3-6-11-16/h2-3,5-6,9-11,14-15H,4,8,13H2,1H3/b9-2+,15-14+
InChIKeyUSRPJBCPUPSTGP-OKKGYJEMSA-N
MW266.34 g/mol
LogP3.59
Rot. Bonds6

About (1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione

(1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione (PubChem CID 101384483) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione.

Molecular Properties

Compound Name(1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione
PubChem CID101384483
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name(1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione
SMILESC/C=C/C(=O)C#CCCCC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H18O2/c1-2-9-17(19)12-7-4-8-13-18(20)15-14-16-10-5-3-6-11-16/h2-3,5-6,9-11,14-15H,4,8,13H2,1H3/b9-2+,15-14+
InChIKeyUSRPJBCPUPSTGP-OKKGYJEMSA-N
XLogP3.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione with MolForge

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Related Compounds

(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995
5-oxo-7-phenylhept-6-enoic acid
CID 72745047
2,8-dioxo-10-phenyldec-9-enoic acid
CID 166068161
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
2-methylidene-6-oxo-8-phenyloct-7-enoic acid
CID 54019623
trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
CID 169084035
(E)-9-amino-1-phenylnon-1-en-3-one
CID 140555712
(E)-1-phenylhex-1-en-4-yn-3-one
CID 10103580
(7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid
CID 173175041
2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 69493754
(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 67316787

Frequently Asked Questions

What is the IUPAC name of (1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione?
The IUPAC name of (1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione (CID 101384483) is (1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione.
What is the SMILES notation for (1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione?
The canonical SMILES for (1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione is C/C=C/C(=O)C#CCCCC(=O)/C=C/c1ccccc1.
What is the InChIKey of (1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione?
The InChIKey is USRPJBCPUPSTGP-OKKGYJEMSA-N. The full InChI is InChI=1S/C18H18O2/c1-2-9-17(19)12-7-4-8-13-18(20)15-14-16-10-5-3-6-11-16/h2-3,5-6,9-11,14-15H,4,8,13H2,1H3/b9-2+,15-14+.
What are the key properties of (1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione?
(1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione has a molecular weight of 266.34 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione is sourced from PubChem (CID 101384483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).