hepta-1,6-dien-4-ylbenzene;phthalic acid

C21H22O4 — CID 66933649

IUPAChepta-1,6-dien-4-ylbenzene;phthalic acid
SMILESC=CCC(CC=C)c1ccccc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C13H16.C8H6O4/c1-3-8-12(9-4-2)13-10-6-5-7-11-13;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-7,10-12H,1-2,8-9H2;1-4H,(H,9,10)(H,11,12)
InChIKeyVIOHJJLRPDFOBN-UHFFFAOYSA-N
MW338.40 g/mol
LogP5.01
Rot. Bonds7

About hepta-1,6-dien-4-ylbenzene;phthalic acid

hepta-1,6-dien-4-ylbenzene;phthalic acid (PubChem CID 66933649) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is hepta-1,6-dien-4-ylbenzene;phthalic acid.

Molecular Properties

Compound Namehepta-1,6-dien-4-ylbenzene;phthalic acid
PubChem CID66933649
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namehepta-1,6-dien-4-ylbenzene;phthalic acid
SMILESC=CCC(CC=C)c1ccccc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C13H16.C8H6O4/c1-3-8-12(9-4-2)13-10-6-5-7-11-13;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-7,10-12H,1-2,8-9H2;1-4H,(H,9,10)(H,11,12)
InChIKeyVIOHJJLRPDFOBN-UHFFFAOYSA-N
XLogP5.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-phenylhex-5-enal
CID 11229081
1,4-diphenylhept-6-en-1-one
CID 22894004
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
(3R)-3-phenylhex-5-en-1-ol
CID 10419714
2-prop-2-enylbenzoic acid
CID 2752991
ethyl 3-phenylhex-5-enoate
CID 11481375
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
4-phenyl-1-trimethylsilylhept-6-en-1-one
CID 102315107
formaldehyde;phthalic acid
CID 174659618
methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate
CID 10854653
hexanedioic acid;phthalic acid;prop-1-ene
CID 70426340
1-phenylbut-3-enyl carbamate
CID 126509930

Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-4-ylbenzene;phthalic acid?
The IUPAC name of hepta-1,6-dien-4-ylbenzene;phthalic acid (CID 66933649) is hepta-1,6-dien-4-ylbenzene;phthalic acid.
What is the SMILES notation for hepta-1,6-dien-4-ylbenzene;phthalic acid?
The canonical SMILES for hepta-1,6-dien-4-ylbenzene;phthalic acid is C=CCC(CC=C)c1ccccc1.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of hepta-1,6-dien-4-ylbenzene;phthalic acid?
The InChIKey is VIOHJJLRPDFOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16.C8H6O4/c1-3-8-12(9-4-2)13-10-6-5-7-11-13;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-7,10-12H,1-2,8-9H2;1-4H,(H,9,10)(H,11,12).
What are the key properties of hepta-1,6-dien-4-ylbenzene;phthalic acid?
hepta-1,6-dien-4-ylbenzene;phthalic acid has a molecular weight of 338.40 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-ylbenzene;phthalic acid is sourced from PubChem (CID 66933649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).