2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione

C17H14O3 — CID 164978173

IUPAC2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione
SMILESC#CC[C@@H](CC1=CC(=O)c2ccccc2C1=O)C(C)=O
InChIInChI=1S/C17H14O3/c1-3-6-12(11(2)18)9-13-10-16(19)14-7-4-5-8-15(14)17(13)20/h1,4-5,7-8,10,12H,6,9H2,2H3/t12-/m0/s1
InChIKeyYPDZOUBESPPOKE-LBPRGKRZSA-N
MW266.30 g/mol
LogP2.61
Rot. Bonds4

About 2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione

2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione (PubChem CID 164978173) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione
PubChem CID164978173
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione
SMILESC#CC[C@@H](CC1=CC(=O)c2ccccc2C1=O)C(C)=O
InChIInChI=1S/C17H14O3/c1-3-6-12(11(2)18)9-13-10-16(19)14-7-4-5-8-15(14)17(13)20/h1,4-5,7-8,10,12H,6,9H2,2H3/t12-/m0/s1
InChIKeyYPDZOUBESPPOKE-LBPRGKRZSA-N
XLogP2.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1,4-dioxonaphthalen-2-yl)methyl propanoate
CID 139943491
2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione
CID 146979645
2-heptylnaphthalene-1,4-dione
CID 3016258
2-hexylnaphthalene-1,4-dione
CID 14200725
2-(15-hydroxypentadecyl)naphthalene-1,4-dione
CID 14907543
2-[3-[2-(2-methoxyethoxy)ethoxy]propyl]naphthalene-1,4-dione
CID 159661269
2-(3-oxoinden-1-yl)acetic acid
CID 141275654
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751
3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one
CID 139943437
N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide
CID 102308505
2-dec-3-ynylnaphthalene-1,4-dione
CID 165064818
2-methylnaphthalene-1,4-dione
CID 102070817

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione (CID 164978173) is 2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione is C#CC[C@@H](CC1=CC(=O)c2ccccc2C1=O)C(C)=O.
What is the InChIKey of 2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione?
The InChIKey is YPDZOUBESPPOKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14O3/c1-3-6-12(11(2)18)9-13-10-16(19)14-7-4-5-8-15(14)17(13)20/h1,4-5,7-8,10,12H,6,9H2,2H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione?
2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione has a molecular weight of 266.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-acetylpent-4-ynyl]naphthalene-1,4-dione is sourced from PubChem (CID 164978173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).