1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen

C36H54O2 — CID 143761417

IUPAC1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen
SMILESC=Cc1ccc(C(=O)C[C@H]2CCc3cc(CCCCCCCCC)ccc3C2)cc1.CCC1CCOCC1.[H][H]
InChIInChI=1S/C29H38O.C7H14O.H2/c1-3-5-6-7-8-9-10-11-24-14-18-28-21-25(15-19-27(28)20-24)22-29(30)26-16-12-23(4-2)13-17-26;1-2-7-3-5-8-6-4-7;/h4,12-14,16-18,20,25H,2-3,5-11,15,19,21-22H2,1H3;7H,2-6H2,1H3;1H/t25-;;/m0../s1
InChIKeyQSDPWXDAWYAXBN-WLOLSGMKSA-N
MW518.83 g/mol
LogP10.07
Rot. Bonds13

About 1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen

1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen (PubChem CID 143761417) has the molecular formula C36H54O2 and a molecular weight of 518.83 g/mol. Its IUPAC name is 1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen.

Molecular Properties

Compound Name1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen
PubChem CID143761417
Molecular FormulaC36H54O2
Molecular Weight518.83 g/mol
Exact Mass518.41
IUPAC Name1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen
SMILESC=Cc1ccc(C(=O)C[C@H]2CCc3cc(CCCCCCCCC)ccc3C2)cc1.CCC1CCOCC1.[H][H]
InChIInChI=1S/C29H38O.C7H14O.H2/c1-3-5-6-7-8-9-10-11-24-14-18-28-21-25(15-19-27(28)20-24)22-29(30)26-16-12-23(4-2)13-17-26;1-2-7-3-5-8-6-4-7;/h4,12-14,16-18,20,25H,2-3,5-11,15,19,21-22H2,1H3;7H,2-6H2,1H3;1H/t25-;;/m0../s1
InChIKeyQSDPWXDAWYAXBN-WLOLSGMKSA-N
XLogP10.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.83
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen?
The IUPAC name of 1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen (CID 143761417) is 1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen.
What is the SMILES notation for 1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen?
The canonical SMILES for 1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen is C=Cc1ccc(C(=O)C[C@H]2CCc3cc(CCCCCCCCC)ccc3C2)cc1.CCC1CCOCC1.[H][H].
What is the InChIKey of 1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen?
The InChIKey is QSDPWXDAWYAXBN-WLOLSGMKSA-N. The full InChI is InChI=1S/C29H38O.C7H14O.H2/c1-3-5-6-7-8-9-10-11-24-14-18-28-21-25(15-19-27(28)20-24)22-29(30)26-16-12-23(4-2)13-17-26;1-2-7-3-5-8-6-4-7;/h4,12-14,16-18,20,25H,2-3,5-11,15,19,21-22H2,1H3;7H,2-6H2,1H3;1H/t25-;;/m0../s1.
What are the key properties of 1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen?
1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen has a molecular weight of 518.83 g/mol, XLogP of 10.07, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenylphenyl)-2-[(2S)-6-nonyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;4-ethyloxane;molecular hydrogen is sourced from PubChem (CID 143761417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).