(E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid

C16H14O3 — CID 5357572

IUPAC(E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid
SMILESO=C(O)CCC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C16H14O3/c17-14(10-11-16(18)19)9-8-13-6-3-5-12-4-1-2-7-15(12)13/h1-9H,10-11H2,(H,18,19)/b9-8+
InChIKeyZTNWOJAWCRQTSV-CMDGGOBGSA-N
MW254.28 g/mol
LogP3.29
Rot. Bonds5

About (E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid

(E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid (PubChem CID 5357572) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is (E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid
PubChem CID5357572
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name(E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid
SMILESO=C(O)CCC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C16H14O3/c17-14(10-11-16(18)19)9-8-13-6-3-5-12-4-1-2-7-15(12)13/h1-9H,10-11H2,(H,18,19)/b9-8+
InChIKeyZTNWOJAWCRQTSV-CMDGGOBGSA-N
XLogP3.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E)-1-naphthalen-1-ylpenta-1,4-dien-3-one
CID 21417039
3-naphthalen-1-yl-N-[2-(3-naphthalen-1-ylprop-2-enoylamino)phenyl]prop-2-enamide
CID 4233655
(E)-1-(4-hydroxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 7946173
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
4-[1-(2-naphthalen-1-ylethenyl)thiophen-1-yl]butanoic acid
CID 70421185
(E)-3-naphthalen-1-yl-1-naphthalen-2-ylprop-2-en-1-one
CID 6143927
(E)-1-(4-iodophenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 6045199
N-benzyl-4-[2-[(Z)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-4-oxobutanamide
CID 92962067
acetic acid;ethane;bis(1-ethenylnaphthalene)
CID 91317530
(E)-3-naphthalen-1-yl-N-prop-2-enylprop-2-enamide
CID 6233082
6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid
CID 2797782
4-[(E)-2-naphthalen-1-ylethenyl]naphthalen-1-ol
CID 139980470

Frequently Asked Questions

What is the IUPAC name of (E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid?
The IUPAC name of (E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid (CID 5357572) is (E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid.
What is the SMILES notation for (E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid?
The canonical SMILES for (E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid is O=C(O)CCC(=O)/C=C/c1cccc2ccccc12.
What is the InChIKey of (E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid?
The InChIKey is ZTNWOJAWCRQTSV-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14O3/c17-14(10-11-16(18)19)9-8-13-6-3-5-12-4-1-2-7-15(12)13/h1-9H,10-11H2,(H,18,19)/b9-8+.
What are the key properties of (E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid?
(E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid has a molecular weight of 254.28 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid is sourced from PubChem (CID 5357572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).