1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen

C33H48O2 — CID 143761392

IUPAC1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen
SMILESC=Cc1ccc(C(=O)C[C@H]2CCc3cc(CCCCCCC)ccc3C2)cc1.CC[C@@H]1CCCO1.[H][H]
InChIInChI=1S/C27H34O.C6H12O.H2/c1-3-5-6-7-8-9-22-12-16-26-19-23(13-17-25(26)18-22)20-27(28)24-14-10-21(4-2)11-15-24;1-2-6-4-3-5-7-6;/h4,10-12,14-16,18,23H,2-3,5-9,13,17,19-20H2,1H3;6H,2-5H2,1H3;1H/t23-;6-;/m01./s1
InChIKeyUTBYJEWYXXGFSW-AWFFIYEASA-N
MW476.75 g/mol
LogP9.04
Rot. Bonds11

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

1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen (PubChem CID 143761392) has the molecular formula C33H48O2 and a molecular weight of 476.75 g/mol. Its IUPAC name is 1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen.

Molecular Properties

Compound Name1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen
PubChem CID143761392
Molecular FormulaC33H48O2
Molecular Weight476.75 g/mol
Exact Mass476.37
IUPAC Name1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen
SMILESC=Cc1ccc(C(=O)C[C@H]2CCc3cc(CCCCCCC)ccc3C2)cc1.CC[C@@H]1CCCO1.[H][H]
InChIInChI=1S/C27H34O.C6H12O.H2/c1-3-5-6-7-8-9-22-12-16-26-19-23(13-17-25(26)18-22)20-27(28)24-14-10-21(4-2)11-15-24;1-2-6-4-3-5-7-6;/h4,10-12,14-16,18,23H,2-3,5-9,13,17,19-20H2,1H3;6H,2-5H2,1H3;1H/t23-;6-;/m01./s1
InChIKeyUTBYJEWYXXGFSW-AWFFIYEASA-N
XLogP9.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.75
LogP ≤ 59.04
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-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen?
The IUPAC name of 1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen (CID 143761392) is 1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen.
What is the SMILES notation for 1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen?
The canonical SMILES for 1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen is C=Cc1ccc(C(=O)C[C@H]2CCc3cc(CCCCCCC)ccc3C2)cc1.CC[C@@H]1CCCO1.[H][H].
What is the InChIKey of 1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen?
The InChIKey is UTBYJEWYXXGFSW-AWFFIYEASA-N. The full InChI is InChI=1S/C27H34O.C6H12O.H2/c1-3-5-6-7-8-9-22-12-16-26-19-23(13-17-25(26)18-22)20-27(28)24-14-10-21(4-2)11-15-24;1-2-6-4-3-5-7-6;/h4,10-12,14-16,18,23H,2-3,5-9,13,17,19-20H2,1H3;6H,2-5H2,1H3;1H/t23-;6-;/m01./s1.
What are the key properties of 1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen?
1-(4-ethenylphenyl)-2-[(2S)-6-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen has a molecular weight of 476.75 g/mol, XLogP of 9.04, 11 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-heptyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;(2R)-2-ethyloxolane;molecular hydrogen is sourced from PubChem (CID 143761392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).